Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37871 -1.4104 0.50976 H 0.06348 -1.04016 1.48033 H 0.26441 -2.48076 0.40102 C 1.25977 -0.7063 -0.28505 H 1.84562 -1.22401 -1.04408 C 1.26064 0.7048 -0.28514 C 0.38055 1.41007 0.5097 H 0.26753 2.48056 0.40085 H 1.84708 1.2217 -1.04427 H 0.0649 1.0403 1.48029 C -1.45609 0.69168 -0.25399 H -1.29216 1.2439 -1.17148 H -1.98325 1.24804 0.51087 C -1.45681 -0.69007 -0.25403 H -1.98488 -1.2459 0.5106 H -1.29338 -1.24238 -1.17156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378714 -1.410397 0.509762 2 1 0 0.063481 -1.040156 1.480328 3 1 0 0.264408 -2.480755 0.401015 4 6 0 1.259768 -0.706300 -0.285054 5 1 0 1.845623 -1.224013 -1.044085 6 6 0 1.260637 0.704795 -0.285142 7 6 0 0.380551 1.410074 0.509696 8 1 0 0.267532 2.480557 0.400851 9 1 0 1.847077 1.221697 -1.044274 10 1 0 0.064896 1.040297 1.480294 11 6 0 -1.456089 0.691681 -0.253991 12 1 0 -1.292158 1.243901 -1.171479 13 1 0 -1.983250 1.248036 0.510871 14 6 0 -1.456805 -0.690068 -0.254031 15 1 0 -1.984883 -1.245895 0.510597 16 1 0 -1.293381 -1.242376 -1.171564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081923 1.811246 0.000000 4 C 1.379761 2.158503 2.147120 0.000000 5 H 2.144995 3.095560 2.483537 1.089670 0.000000 6 C 2.425633 2.755888 3.407494 1.411095 2.153719 7 C 2.820472 2.654484 3.894079 2.425632 3.391030 8 H 3.894065 3.688133 4.961313 3.407500 4.278090 9 H 3.391023 3.830249 4.278066 2.153722 2.445710 10 H 2.654490 2.080453 3.688151 2.755862 3.830219 11 C 2.892845 2.883785 3.667900 3.054700 3.898132 12 H 3.558607 3.753232 4.332285 3.331870 3.994058 13 H 3.556141 3.219437 4.355217 3.869120 4.815515 14 C 2.114565 2.332774 2.568700 2.716799 3.437341 15 H 2.369315 2.275632 2.568306 3.384078 4.134041 16 H 2.377181 2.985716 2.536394 2.755331 3.141645 6 7 8 9 10 6 C 0.000000 7 C 1.379760 0.000000 8 H 2.147132 1.081922 0.000000 9 H 1.089670 2.144996 2.483561 0.000000 10 H 2.158500 1.085557 1.811245 3.095564 0.000000 11 C 2.716936 2.114841 2.569001 3.437495 2.332954 12 H 2.755538 2.377376 2.536567 3.141890 2.985791 13 H 3.384014 2.369349 2.568508 4.134075 2.275486 14 C 3.054685 2.893052 3.668116 3.898072 2.884028 15 H 3.869340 3.556607 4.355670 4.815657 3.220028 16 H 3.331700 3.558676 4.332340 3.993787 3.753380 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082794 1.818771 0.000000 14 C 1.381749 2.146871 2.149062 0.000000 15 H 2.149051 3.083558 2.493932 1.082805 0.000000 16 H 2.146856 2.486277 3.083611 1.083337 1.818750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992024 3.8662625 2.4557136 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.715665742690 -2.665264068644 0.963310572952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.119961704642 -1.965609975478 2.797414506842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.499658707344 -4.687947552787 0.757808525179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.380616510973 -1.334713567657 -0.538673993084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.487722014555 -2.313049353092 -1.973034709454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.382258682983 1.331869529827 -0.538840288983 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 0.719137169596 2.664653687103 0.963185851027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.505562211783 4.687573387012 0.757498610093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.490469676352 2.308672747368 -1.973391867693 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.122635667120 1.965876426863 2.797350256154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751609435107 1.307087661320 -0.479973430218 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.441824740417 2.350632226423 -2.213774480427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.747799353045 2.358446243982 0.965406279233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.752962479018 -1.304039533068 -0.480049019263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.750885275820 -2.354400340332 0.964888494273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.444135875478 -2.347750394070 -2.213935107148 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0475043746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860184454 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34939 -0.08917 0.47059 0.36866 0.04136 2 1PX 0.04153 -0.11786 0.05606 -0.05853 0.16480 3 1PY 0.09843 -0.03974 -0.01117 -0.08490 0.02298 4 1PZ -0.05786 0.03545 -0.05757 0.12104 -0.05064 5 2 H 1S 0.16154 -0.00770 0.17523 0.23629 -0.03392 6 3 H 1S 0.12146 -0.01622 0.22681 0.21651 -0.00735 7 4 C 1S 0.42079 -0.30393 0.28790 -0.26964 0.18317 8 1PX -0.08915 -0.01592 -0.08323 -0.15001 0.01594 9 1PY 0.06857 -0.06948 -0.20459 -0.20384 -0.12115 10 1PZ 0.05900 -0.01160 0.06471 0.17740 0.00874 11 5 H 1S 0.13873 -0.12358 0.13522 -0.18307 0.11908 12 6 C 1S 0.42077 -0.30409 -0.28779 -0.26961 -0.18319 13 1PX -0.08921 -0.01578 0.08298 -0.14975 -0.01612 14 1PY -0.06847 0.06939 -0.20472 0.20406 -0.12112 15 1PZ 0.05901 -0.01164 -0.06470 0.17739 -0.00868 16 7 C 1S 0.34933 -0.08946 -0.47057 0.36869 -0.04132 17 1PX 0.04141 -0.11781 -0.05601 -0.05841 -0.16475 18 1PY -0.09849 0.03989 -0.01109 0.08498 0.02316 19 1PZ -0.05784 0.03549 0.05756 0.12103 0.05070 20 8 H 1S 0.12143 -0.01636 -0.22680 0.21652 0.00735 21 9 H 1S 0.13872 -0.12365 -0.13517 -0.18305 -0.11912 22 10 H 1S 0.16152 -0.00781 -0.17524 0.23630 0.03398 23 11 C 1S 0.27701 0.50615 -0.11951 -0.12802 0.40901 24 1PX 0.04589 -0.04493 -0.03284 0.05742 -0.03679 25 1PY -0.06289 -0.14402 -0.08509 0.08308 0.27847 26 1PZ 0.01255 -0.00511 -0.01092 0.06219 -0.00317 27 12 H 1S 0.11891 0.19661 -0.08214 -0.05943 0.27196 28 13 H 1S 0.11319 0.21066 -0.07939 -0.01906 0.28972 29 14 C 1S 0.27705 0.50622 0.11919 -0.12796 -0.40901 30 1PX 0.04597 -0.04478 0.03280 0.05734 0.03712 31 1PY 0.06282 0.14402 -0.08524 -0.08319 0.27842 32 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00323 33 15 H 1S 0.11320 0.21071 0.07925 -0.01903 -0.28971 34 16 H 1S 0.11893 0.19665 0.08201 -0.05939 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23980 -0.06011 -0.00923 -0.00422 -0.02880 2 1PX -0.14997 -0.01527 -0.08315 -0.24094 0.00971 3 1PY -0.11905 0.34626 -0.09865 -0.04804 0.04874 4 1PZ 0.25305 0.15533 0.15883 0.30683 -0.14790 5 2 H 1S 0.24394 0.14804 0.10463 0.23685 -0.10538 6 3 H 1S 0.18741 -0.26315 0.05770 0.03529 -0.03369 7 4 C 1S -0.28061 -0.00136 0.02508 -0.01991 0.01974 8 1PX -0.07035 -0.13004 0.20769 0.18668 -0.14015 9 1PY 0.16670 0.29732 0.03787 0.28598 0.05542 10 1PZ 0.11740 0.23163 -0.13230 -0.16014 0.07073 11 5 H 1S -0.25962 -0.24391 0.13831 0.04722 -0.10217 12 6 C 1S 0.28061 -0.00139 0.02504 -0.01989 0.01981 13 1PX 0.07055 -0.13041 0.20761 0.18632 -0.14035 14 1PY 0.16657 -0.29715 -0.03817 -0.28622 -0.05524 15 1PZ -0.11741 0.23169 -0.13227 -0.16011 0.07096 16 7 C 1S -0.23981 -0.06009 -0.00920 -0.00422 -0.02874 17 1PX 0.14980 -0.01569 -0.08302 -0.24085 0.00973 18 1PY -0.11930 -0.34620 0.09877 0.04830 -0.04933 19 1PZ -0.25302 0.15538 0.15885 0.30687 -0.14773 20 8 H 1S -0.18744 -0.26312 0.05771 0.03524 -0.03409 21 9 H 1S 0.25961 -0.24394 0.13826 0.04723 -0.10230 22 10 H 1S -0.24392 0.14806 0.10465 0.23688 -0.10514 23 11 C 1S 0.14377 -0.01037 -0.00305 -0.02074 -0.02207 24 1PX -0.03178 0.00557 -0.20020 0.10995 -0.11542 25 1PY 0.09367 -0.09576 0.04473 0.19069 0.56147 26 1PZ -0.04966 0.13625 0.42618 -0.22202 0.02992 27 12 H 1S 0.12469 -0.11914 -0.24210 0.19873 0.17007 28 13 H 1S 0.07766 0.02114 0.28216 -0.07458 0.25522 29 14 C 1S -0.14378 -0.01031 -0.00303 -0.02074 -0.02210 30 1PX 0.03189 0.00565 -0.20030 0.10976 -0.11604 31 1PY 0.09362 0.09570 -0.04456 -0.19079 -0.56134 32 1PZ 0.04977 0.13624 0.42615 -0.22200 0.02981 33 15 H 1S -0.07763 0.02116 0.28217 -0.07458 0.25519 34 16 H 1S -0.12475 -0.11909 -0.24209 0.19871 0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.05073 -0.00740 0.05262 -0.00576 0.01052 2 1PX 0.08775 0.31219 0.11605 -0.07412 0.10584 3 1PY 0.48466 0.04625 -0.01110 0.33000 -0.05684 4 1PZ 0.11749 0.22837 -0.29307 0.03751 -0.23678 5 2 H 1S 0.18663 0.09269 -0.19977 0.15862 -0.18445 6 3 H 1S -0.34735 -0.08532 0.05313 -0.26974 0.06247 7 4 C 1S 0.06367 0.02357 -0.06543 -0.04693 -0.02030 8 1PX -0.14289 0.28628 -0.24909 -0.04244 -0.14729 9 1PY 0.00422 -0.18515 0.02413 -0.38707 -0.00541 10 1PZ 0.20134 0.27477 0.20862 -0.19852 0.13738 11 5 H 1S -0.12702 0.05636 -0.27215 0.22263 -0.16182 12 6 C 1S -0.06366 0.02261 0.06573 -0.04699 0.02026 13 1PX 0.14268 0.28298 0.25324 -0.04224 0.14701 14 1PY 0.00390 0.18445 0.02668 0.38709 -0.00536 15 1PZ -0.20136 0.27758 -0.20474 -0.19830 -0.13775 16 7 C 1S -0.05076 -0.00666 -0.05273 -0.00571 -0.01050 17 1PX -0.08724 0.31367 -0.11153 -0.07433 -0.10612 18 1PY 0.48472 -0.04642 -0.01176 -0.32984 -0.05698 19 1PZ -0.11770 0.22413 0.29640 0.03722 0.23671 20 8 H 1S 0.34733 -0.08453 -0.05450 -0.26965 -0.06267 21 9 H 1S 0.12691 0.05254 0.27307 0.22234 0.16198 22 10 H 1S -0.18673 0.08982 0.20118 0.15837 0.18456 23 11 C 1S -0.02238 0.01005 -0.00101 -0.00358 -0.00034 24 1PX 0.00022 -0.30229 -0.12130 0.16840 0.15863 25 1PY -0.00319 0.03431 -0.00152 0.10857 -0.00103 26 1PZ -0.04542 -0.19160 0.26846 0.04936 -0.37572 27 12 H 1S 0.02456 0.09320 -0.19911 0.03125 0.27941 28 13 H 1S -0.03482 0.02340 0.20562 0.00893 -0.28241 29 14 C 1S 0.02234 0.01003 0.00116 -0.00356 0.00032 30 1PX -0.00031 -0.30417 0.11706 0.16837 -0.15849 31 1PY -0.00387 -0.03395 -0.00215 -0.10876 -0.00090 32 1PZ 0.04548 -0.18757 -0.27113 0.04920 0.37583 33 15 H 1S 0.03510 0.02657 -0.20524 0.00878 0.28240 34 16 H 1S -0.02436 0.09019 0.20043 0.03139 -0.27947 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05724 -0.04487 -0.08130 -0.01830 0.04928 2 1PX -0.46760 0.03843 0.47971 -0.02973 -0.34798 3 1PY 0.16005 -0.03937 -0.14495 -0.00656 0.09843 4 1PZ -0.26468 -0.04070 0.28364 -0.02122 -0.17994 5 2 H 1S 0.00593 -0.09712 0.01210 -0.07276 -0.01733 6 3 H 1S -0.04126 0.00900 0.00710 -0.00186 0.02129 7 4 C 1S 0.00053 0.00637 -0.00427 0.01677 0.05368 8 1PX -0.20414 0.34323 -0.22915 0.34341 0.30368 9 1PY 0.03524 -0.02228 0.04748 -0.00944 -0.00307 10 1PZ -0.25203 0.29843 -0.20928 0.29232 0.29855 11 5 H 1S 0.05368 -0.00703 -0.03354 -0.01101 -0.00099 12 6 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05367 13 1PX 0.20900 0.34039 -0.22863 -0.34390 -0.30370 14 1PY 0.03531 0.02140 -0.04721 -0.00914 -0.00271 15 1PZ 0.25619 0.29482 -0.20875 -0.29270 -0.29848 16 7 C 1S -0.05784 -0.04406 -0.08131 0.01812 -0.04925 17 1PX 0.46840 0.03197 0.47993 0.03071 0.34798 18 1PY 0.16005 0.03711 0.14442 -0.00630 0.09799 19 1PZ 0.26407 -0.04434 0.28359 0.02181 0.17985 20 8 H 1S 0.04138 0.00844 0.00709 0.00185 -0.02127 21 9 H 1S -0.05379 -0.00626 -0.03357 0.01095 0.00102 22 10 H 1S -0.00730 -0.09698 0.01196 0.07276 0.01734 23 11 C 1S 0.02608 0.07493 0.04543 -0.07005 0.05846 24 1PX -0.21467 0.47890 0.21471 -0.48699 0.34847 25 1PY 0.02352 0.09958 0.04211 -0.06997 0.05611 26 1PZ -0.10769 0.18649 0.09107 -0.19690 0.14644 27 12 H 1S 0.07585 0.02302 0.04271 0.03133 -0.00198 28 13 H 1S 0.05223 0.00969 0.04849 0.04308 0.00080 29 14 C 1S -0.02502 0.07533 0.04530 0.07020 -0.05852 30 1PX 0.22126 0.47564 0.21355 0.48727 -0.34846 31 1PY 0.02187 -0.10044 -0.04221 -0.07063 0.05653 32 1PZ 0.11029 0.18512 0.09067 0.19716 -0.14655 33 15 H 1S -0.05213 0.01047 0.04860 -0.04305 -0.00077 34 16 H 1S -0.07552 0.02399 0.04278 -0.03123 0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03956 -0.14400 -0.02917 -0.01865 -0.14532 2 1PX 0.13020 -0.22026 -0.00105 -0.00920 -0.10958 3 1PY 0.22586 -0.08909 0.00204 -0.03990 -0.40396 4 1PZ -0.02706 0.31193 -0.00547 -0.01828 -0.07997 5 2 H 1S -0.07518 -0.20592 0.01946 0.03858 0.28612 6 3 H 1S 0.24694 0.04559 0.02666 -0.02817 -0.29829 7 4 C 1S 0.14338 0.07215 -0.00630 0.02401 0.24194 8 1PX 0.05753 -0.29674 0.00660 -0.00115 -0.07235 9 1PY 0.56919 -0.06203 -0.03700 -0.01727 -0.15060 10 1PZ -0.04742 0.29518 0.00633 0.00457 0.06970 11 5 H 1S 0.11076 0.31076 -0.01446 -0.02075 -0.16607 12 6 C 1S -0.14341 0.07212 0.00618 0.02408 0.24204 13 1PX -0.05678 -0.29660 -0.00662 -0.00117 -0.07225 14 1PY 0.56926 0.06249 -0.03707 0.01714 0.15079 15 1PZ 0.04733 0.29521 -0.00636 0.00457 0.06975 16 7 C 1S -0.03955 -0.14400 0.02924 -0.01860 -0.14540 17 1PX -0.12988 -0.22013 0.00110 -0.00917 -0.10919 18 1PY 0.22598 0.08941 0.00183 0.03991 0.40407 19 1PZ 0.02702 0.31191 0.00553 -0.01827 -0.07982 20 8 H 1S -0.24691 0.04556 -0.02650 -0.02821 -0.29821 21 9 H 1S -0.11078 0.31075 0.01454 -0.02072 -0.16609 22 10 H 1S 0.07519 -0.20589 -0.01961 0.03854 0.28599 23 11 C 1S -0.01088 0.00309 -0.20514 -0.02522 -0.01623 24 1PX -0.00022 0.01142 -0.06809 0.17200 -0.00046 25 1PY 0.02359 0.00186 0.62754 -0.02045 -0.01614 26 1PZ -0.00049 -0.00453 -0.02542 -0.39933 0.04760 27 12 H 1S -0.00329 -0.00747 -0.16611 -0.36596 0.06324 28 13 H 1S -0.00907 0.00537 -0.16607 0.41214 -0.02789 29 14 C 1S 0.01087 0.00309 0.20517 -0.02462 -0.01616 30 1PX 0.00025 0.01143 0.06826 0.17241 -0.00047 31 1PY 0.02360 -0.00186 0.62743 0.02214 0.01626 32 1PZ 0.00048 -0.00453 0.02666 -0.39928 0.04765 33 15 H 1S 0.00910 0.00537 0.16489 0.41271 -0.02791 34 16 H 1S 0.00328 -0.00746 0.16723 -0.36553 0.06328 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21334 -0.16697 0.39969 0.00828 -0.18658 2 1PX -0.23204 0.01924 -0.04593 0.01077 0.05102 3 1PY -0.03859 -0.11581 -0.14268 -0.01533 0.36976 4 1PZ 0.34142 -0.15115 0.14482 0.01118 0.00788 5 2 H 1S -0.20146 0.31416 -0.32120 0.00305 0.02457 6 3 H 1S 0.14848 -0.00130 -0.38447 -0.00007 0.43426 7 4 C 1S 0.35221 0.34032 -0.00617 0.07372 -0.15128 8 1PX -0.24869 0.13159 0.05837 0.04252 0.07850 9 1PY -0.03107 0.05523 0.03319 -0.00479 -0.28465 10 1PZ 0.17395 -0.15560 -0.08058 -0.07036 -0.10168 11 5 H 1S -0.04820 -0.39976 -0.05188 -0.11418 -0.11046 12 6 C 1S -0.35211 -0.34039 -0.00636 -0.07376 0.15160 13 1PX 0.24863 -0.13155 0.05826 -0.04253 -0.07877 14 1PY -0.03133 0.05536 -0.03316 -0.00475 -0.28430 15 1PZ -0.17396 0.15566 -0.08051 0.07037 0.10158 16 7 C 1S 0.21329 0.16683 0.39966 -0.00829 0.18660 17 1PX 0.23192 -0.01933 -0.04575 -0.01075 -0.05072 18 1PY -0.03875 -0.11583 0.14261 -0.01533 0.36977 19 1PZ -0.34149 0.15106 0.14485 -0.01120 -0.00765 20 8 H 1S -0.14861 0.00143 -0.38434 0.00010 -0.43421 21 9 H 1S 0.04810 0.39987 -0.05171 0.11422 0.11004 22 10 H 1S 0.20159 -0.31402 -0.32126 -0.00304 -0.02480 23 11 C 1S 0.00712 0.08893 0.09920 -0.47076 0.02687 24 1PX -0.01918 -0.03850 -0.02246 0.13200 0.00494 25 1PY -0.00767 -0.02376 0.06795 0.03105 -0.04024 26 1PZ -0.00277 0.01451 -0.01955 -0.06238 -0.02915 27 12 H 1S -0.00440 -0.03594 -0.10351 0.25295 -0.01893 28 13 H 1S -0.00308 -0.07162 -0.07825 0.40773 0.02317 29 14 C 1S -0.00713 -0.08896 0.09918 0.47082 -0.02680 30 1PX 0.01919 0.03850 -0.02255 -0.13203 -0.00499 31 1PY -0.00768 -0.02378 -0.06786 0.03114 -0.04029 32 1PZ 0.00276 -0.01451 -0.01958 0.06229 0.02913 33 15 H 1S 0.00310 0.07166 -0.07820 -0.40775 -0.02323 34 16 H 1S 0.00439 0.03595 -0.10348 -0.25305 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09234 0.00177 0.10174 0.31163 2 1PX 0.12656 0.00438 -0.04622 -0.02339 3 1PY -0.14312 0.02443 0.01116 0.08964 4 1PZ -0.22869 0.01077 0.05686 0.17357 5 2 H 1S 0.17197 -0.01671 -0.12828 -0.38432 6 3 H 1S -0.19896 0.02401 -0.06181 -0.10417 7 4 C 1S -0.29831 -0.01253 0.01765 0.06275 8 1PX -0.06790 0.01053 0.03849 0.19794 9 1PY 0.24336 -0.02381 -0.01485 -0.05220 10 1PZ 0.12817 -0.01418 -0.02860 -0.26128 11 5 H 1S 0.39638 -0.01126 -0.05130 -0.28375 12 6 C 1S -0.29811 0.01275 0.01747 -0.06274 13 1PX -0.06824 -0.01012 0.03855 -0.19801 14 1PY -0.24356 -0.02362 0.01505 -0.05192 15 1PZ 0.12826 0.01385 -0.02868 0.26132 16 7 C 1S 0.09249 -0.00061 0.10167 -0.31173 17 1PX 0.12668 -0.00490 -0.04616 0.02351 18 1PY 0.14332 0.02433 -0.01137 0.08961 19 1PZ -0.22876 -0.01011 0.05694 -0.17362 20 8 H 1S -0.19938 -0.02473 -0.06150 0.10423 21 9 H 1S 0.39641 0.01066 -0.05131 0.28375 22 10 H 1S 0.17202 0.01526 -0.12837 0.38443 23 11 C 1S -0.04503 -0.10966 -0.35862 0.06480 24 1PX 0.00375 -0.16371 0.05306 0.01038 25 1PY -0.03321 0.00379 -0.27303 0.01621 26 1PZ 0.00744 0.45147 0.04490 0.00109 27 12 H 1S 0.04558 0.42849 0.37184 -0.05674 28 13 H 1S 0.04081 -0.26920 0.33300 -0.05595 29 14 C 1S -0.04506 0.10556 -0.35980 -0.06472 30 1PX 0.00379 0.16434 0.05150 -0.01038 31 1PY 0.03317 0.00676 0.27285 0.01616 32 1PZ 0.00747 -0.45082 0.05011 -0.00109 33 15 H 1S 0.04080 0.27290 0.32982 0.05585 34 16 H 1S 0.04560 -0.42415 0.37665 0.05668 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03120 0.98516 3 1PY -0.03047 -0.00286 1.08813 4 1PZ 0.03545 -0.02436 0.04795 1.07115 5 2 H 1S 0.55215 -0.24654 0.30670 0.70773 0.85080 6 3 H 1S 0.55286 -0.07327 -0.80670 -0.10555 -0.00634 7 4 C 1S 0.29853 0.33418 0.25588 -0.27037 0.00167 8 1PX -0.36426 0.19594 -0.34425 0.51669 0.02994 9 1PY -0.23859 -0.30674 -0.06609 0.18045 0.00605 10 1PZ 0.25175 0.62772 0.12735 0.07681 0.00069 11 5 H 1S -0.01270 -0.01420 -0.00701 0.02011 0.07758 12 6 C 1S -0.00276 -0.00242 -0.01311 -0.00890 -0.01653 13 1PX -0.00709 0.00221 -0.01875 -0.01476 -0.03882 14 1PY 0.00748 0.02566 0.01552 -0.00068 0.01710 15 1PZ -0.01580 -0.02080 -0.00112 -0.01488 -0.03440 16 7 C 1S -0.03376 0.04136 -0.02948 0.01850 0.00452 17 1PX 0.04142 -0.22932 0.07240 -0.12799 -0.00088 18 1PY 0.02944 -0.07209 0.02696 -0.04450 -0.01641 19 1PZ 0.01851 -0.12789 0.04465 -0.11507 0.00242 20 8 H 1S 0.01343 -0.01321 0.00997 -0.00218 0.00060 21 9 H 1S 0.03982 0.05914 0.02664 -0.02001 0.00759 22 10 H 1S 0.00452 -0.00085 0.01641 0.00242 0.04884 23 11 C 1S -0.00427 -0.00869 -0.00408 -0.01254 -0.00851 24 1PX -0.03245 0.00863 -0.00737 -0.01818 -0.05385 25 1PY -0.00090 -0.02250 0.01020 -0.01454 -0.00731 26 1PZ -0.01398 0.00303 -0.00282 -0.00979 -0.01924 27 12 H 1S 0.00883 -0.03341 0.01344 -0.01842 0.00253 28 13 H 1S 0.00897 -0.03437 0.01419 -0.02079 0.00585 29 14 C 1S 0.01376 -0.10903 0.04834 -0.06672 0.00531 30 1PX 0.13456 -0.39967 0.14931 -0.22197 0.02223 31 1PY -0.01953 0.08604 -0.01747 0.05005 0.00134 32 1PZ 0.04809 -0.17386 0.05810 -0.09430 0.01235 33 15 H 1S -0.00044 -0.02488 0.00041 -0.01253 0.00607 34 16 H 1S 0.00667 -0.01388 0.00272 -0.01080 0.00106 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01604 0.05276 1.00954 9 1PY 0.00251 -0.02903 -0.02694 0.99313 10 1PZ -0.00266 -0.03461 -0.00520 0.02304 1.05072 11 5 H 1S -0.01991 0.56720 0.42527 -0.38037 -0.56410 12 6 C 1S 0.04892 0.28490 0.01688 0.48756 0.03085 13 1PX 0.00304 0.01629 0.36984 0.01297 0.24247 14 1PY -0.06705 -0.48758 -0.01420 -0.64804 -0.01661 15 1PZ 0.00971 0.03092 0.24245 0.01642 0.31148 16 7 C 1S 0.01343 -0.00276 -0.00709 -0.00748 -0.01580 17 1PX -0.01323 -0.00241 0.00220 -0.02564 -0.02080 18 1PY -0.00995 0.01311 0.01876 0.01553 0.00114 19 1PZ -0.00218 -0.00891 -0.01477 0.00070 -0.01488 20 8 H 1S 0.00219 0.04892 0.00313 0.06705 0.00971 21 9 H 1S -0.01274 -0.01954 -0.00767 -0.01994 -0.01000 22 10 H 1S 0.00060 -0.01653 -0.03883 -0.01706 -0.03440 23 11 C 1S 0.00903 -0.00625 0.03933 -0.00581 0.02949 24 1PX -0.00545 -0.01330 0.21623 -0.02334 0.17261 25 1PY -0.01367 -0.00011 0.02920 -0.00579 0.02453 26 1PZ -0.00215 -0.00548 0.08629 -0.01114 0.06742 27 12 H 1S -0.00233 0.00161 -0.00247 -0.00098 -0.00104 28 13 H 1S -0.00197 0.00203 -0.00865 0.00212 -0.00719 29 14 C 1S -0.00498 -0.00181 0.02102 -0.00430 0.02367 30 1PX -0.00256 -0.00221 -0.00771 -0.00047 -0.01323 31 1PY -0.00106 0.00068 -0.02387 0.00600 -0.02095 32 1PZ -0.00025 0.00571 0.00272 -0.00784 0.00324 33 15 H 1S 0.00681 0.00802 0.03161 -0.00797 0.03354 34 16 H 1S 0.00619 0.00072 0.02823 -0.00431 0.02078 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00765 0.05279 1.00958 14 1PY 0.01995 0.02896 0.02692 0.99305 15 1PZ -0.01000 -0.03462 -0.00526 -0.02303 1.05069 16 7 C 1S 0.03982 0.29853 -0.36393 0.23907 0.25178 17 1PX 0.05909 0.33382 0.19689 0.30647 0.62753 18 1PY -0.02672 -0.25632 0.34397 -0.06693 -0.12813 19 1PZ -0.02002 -0.27038 0.51645 -0.18111 0.07676 20 8 H 1S -0.01274 -0.01343 0.01604 -0.00253 -0.00266 21 9 H 1S -0.01510 0.56720 0.42571 0.37978 -0.56417 22 10 H 1S 0.00759 0.00167 0.02993 -0.00609 0.00069 23 11 C 1S 0.00346 -0.00181 0.02101 0.00428 0.02366 24 1PX 0.00330 -0.00221 -0.00768 0.00050 -0.01321 25 1PY 0.00006 -0.00068 0.02389 0.00597 0.02096 26 1PZ 0.00160 0.00571 0.00273 0.00784 0.00324 27 12 H 1S 0.00308 0.00072 0.02824 0.00427 0.02078 28 13 H 1S 0.00247 0.00801 0.03161 0.00793 0.03351 29 14 C 1S 0.00421 -0.00625 0.03935 0.00577 0.02949 30 1PX 0.02530 -0.01330 0.21614 0.02308 0.17248 31 1PY -0.00144 0.00013 -0.02945 -0.00578 -0.02473 32 1PZ 0.00861 -0.00548 0.08631 0.01105 0.06741 33 15 H 1S 0.00014 0.00204 -0.00866 -0.00211 -0.00720 34 16 H 1S 0.00670 0.00161 -0.00247 0.00099 -0.00104 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03117 0.98521 18 1PY 0.03051 0.00299 1.08812 19 1PZ 0.03544 -0.02440 -0.04792 1.07116 20 8 H 1S 0.55287 -0.07231 0.80677 -0.10563 0.86534 21 9 H 1S -0.01270 -0.01419 0.00703 0.02011 -0.01991 22 10 H 1S 0.55216 -0.24690 -0.30634 0.70775 -0.00634 23 11 C 1S 0.01373 -0.10901 -0.04818 -0.06667 -0.00498 24 1PX 0.13453 -0.39998 -0.14886 -0.22199 -0.00257 25 1PY 0.01935 -0.08558 -0.01721 -0.04978 0.00106 26 1PZ 0.04804 -0.17384 -0.05786 -0.09425 -0.00025 27 12 H 1S 0.00666 -0.01389 -0.00270 -0.01079 0.00619 28 13 H 1S -0.00043 -0.02490 -0.00038 -0.01252 0.00681 29 14 C 1S -0.00427 -0.00869 0.00408 -0.01254 0.00903 30 1PX -0.03244 0.00868 0.00738 -0.01815 -0.00542 31 1PY 0.00094 0.02250 0.01016 0.01456 0.01366 32 1PZ -0.01398 0.00304 0.00281 -0.00979 -0.00214 33 15 H 1S 0.00897 -0.03443 -0.01416 -0.02080 -0.00197 34 16 H 1S 0.00882 -0.03342 -0.01339 -0.01841 -0.00233 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.07758 0.85080 23 11 C 1S 0.00421 0.00531 1.11901 24 1PX 0.02531 0.02223 -0.01109 1.02284 25 1PY 0.00141 -0.00136 0.05838 -0.00965 1.02277 26 1PZ 0.00861 0.01235 -0.00607 -0.03902 -0.00813 27 12 H 1S 0.00669 0.00105 0.55445 0.14455 0.39648 28 13 H 1S 0.00015 0.00609 0.55473 -0.38360 0.39878 29 14 C 1S 0.00346 -0.00851 0.30558 0.07375 -0.49436 30 1PX 0.00329 -0.05381 0.07421 0.66159 0.05107 31 1PY -0.00007 0.00737 0.49429 -0.05250 -0.64642 32 1PZ 0.00161 -0.01924 0.03030 0.22478 0.01995 33 15 H 1S 0.00247 0.00585 -0.00971 -0.01903 0.01501 34 16 H 1S 0.00308 0.00253 -0.00744 -0.01684 0.01203 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69510 0.85614 28 13 H 1S 0.59521 -0.01059 0.86255 29 14 C 1S 0.03028 -0.00745 -0.00971 1.11900 30 1PX 0.22466 -0.01685 -0.01901 -0.01114 1.02285 31 1PY -0.02025 -0.01202 -0.01499 -0.05837 0.00966 32 1PZ 0.19353 0.00264 -0.01896 -0.00607 -0.03901 33 15 H 1S -0.01897 0.07691 -0.02606 0.55472 -0.38420 34 16 H 1S 0.00265 -0.02617 0.07692 0.55443 0.14416 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00817 1.11573 33 15 H 1S -0.39840 0.59507 0.86255 34 16 H 1S -0.39656 -0.69515 -0.01058 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00954 9 1PY 0.00000 0.00000 0.00000 0.99313 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00958 14 1PY 0.00000 0.00000 0.00000 0.99305 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98521 18 1PY 0.00000 0.00000 1.08812 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98516 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00954 9 1PY 0.99313 10 1PZ 1.05072 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00958 14 1PY 0.99305 15 1PZ 1.05069 16 7 C 1S 1.12397 17 1PX 0.98521 18 1PY 1.08812 19 1PZ 1.07116 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02284 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153941 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153879 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268406 2 H 0.149204 3 H 0.134656 4 C -0.153941 5 H 0.137505 6 C -0.153879 7 C -0.268466 8 H 0.134661 9 H 0.137502 10 H 0.149204 11 C -0.280325 12 H 0.143857 13 H 0.137446 14 C -0.280323 15 H 0.137449 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016436 6 C -0.016377 7 C 0.015400 11 C 0.000977 14 C 0.000981 APT charges: 1 1 C -0.268406 2 H 0.149204 3 H 0.134656 4 C -0.153941 5 H 0.137505 6 C -0.153879 7 C -0.268466 8 H 0.134661 9 H 0.137502 10 H 0.149204 11 C -0.280325 12 H 0.143857 13 H 0.137446 14 C -0.280323 15 H 0.137449 16 H 0.143855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016436 6 C -0.016377 7 C 0.015400 11 C 0.000977 14 C 0.000981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0002 Z= 0.1478 Tot= 0.5519 N-N= 1.440475043746D+02 E-N=-2.461449641427D+02 KE=-2.102709572658D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075212 2 O -0.952671 -0.971436 3 O -0.926217 -0.941260 4 O -0.805964 -0.818325 5 O -0.751840 -0.777568 6 O -0.656492 -0.680202 7 O -0.619264 -0.613091 8 O -0.588255 -0.586491 9 O -0.530474 -0.499586 10 O -0.512346 -0.489807 11 O -0.501743 -0.505149 12 O -0.462293 -0.453825 13 O -0.461044 -0.480584 14 O -0.440220 -0.447711 15 O -0.429247 -0.457707 16 O -0.327550 -0.360863 17 O -0.325328 -0.354729 18 V 0.017324 -0.260069 19 V 0.030666 -0.254564 20 V 0.098265 -0.218326 21 V 0.184949 -0.168039 22 V 0.193658 -0.188137 23 V 0.209700 -0.151705 24 V 0.210097 -0.237067 25 V 0.216294 -0.211593 26 V 0.218230 -0.178887 27 V 0.224920 -0.243713 28 V 0.229014 -0.244548 29 V 0.234958 -0.245856 30 V 0.238253 -0.189009 31 V 0.239729 -0.207082 32 V 0.244454 -0.201748 33 V 0.244616 -0.228606 34 V 0.249278 -0.209639 Total kinetic energy from orbitals=-2.102709572658D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.480 0.002 60.149 -7.641 0.005 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019056 -0.000008271 0.000014473 2 1 -0.000001180 -0.000001097 0.000000973 3 1 -0.000000564 -0.000001074 -0.000000207 4 6 0.000014560 0.000006578 -0.000017003 5 1 0.000000519 0.000000006 -0.000000089 6 6 0.000007267 -0.000000241 -0.000004557 7 6 -0.000011754 0.000003608 0.000002685 8 1 -0.000002876 -0.000002262 -0.000001986 9 1 0.000000914 -0.000000253 0.000000150 10 1 -0.000005056 0.000000311 -0.000001261 11 6 0.000013154 0.000025116 0.000007189 12 1 0.000003192 0.000000773 0.000002270 13 1 -0.000002209 -0.000000520 -0.000001147 14 6 -0.000002375 -0.000023427 -0.000003115 15 1 0.000009105 0.000000664 0.000004172 16 1 -0.000003640 0.000000091 -0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025116 RMS 0.000007946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334847 -1.405509 0.509490 2 1 0 0.050216 -1.044048 1.493577 3 1 0 0.232633 -2.477551 0.401822 4 6 0 1.234818 -0.700442 -0.283047 5 1 0 1.824277 -1.226652 -1.033145 6 6 0 1.235681 0.698965 -0.283135 7 6 0 0.336682 1.405239 0.509426 8 1 0 0.235749 2.477389 0.401657 9 1 0 1.825737 1.224361 -1.033334 10 1 0 0.051633 1.044202 1.493540 11 6 0 -1.466499 0.698989 -0.243244 12 1 0 -1.328784 1.241259 -1.171476 13 1 0 -2.020076 1.245387 0.510773 14 6 0 -1.467219 -0.697364 -0.243281 15 1 0 -2.021711 -1.243200 0.510489 16 1 0 -1.329996 -1.239691 -1.171562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086323 0.000000 3 H 1.082272 1.811114 0.000000 4 C 1.391109 2.162809 2.152101 0.000000 5 H 2.151770 3.092727 2.481372 1.089498 0.000000 6 C 2.422513 2.756833 3.400812 1.399407 2.148712 7 C 2.810749 2.655112 3.885674 2.422510 3.394011 8 H 3.885659 3.691508 4.954940 3.400818 4.278083 9 H 3.394006 3.831897 4.278061 2.148716 2.451013 10 H 2.655118 2.088250 3.691524 2.756804 3.831864 11 C 2.870604 2.890528 3.659722 3.042549 3.893744 12 H 3.549464 3.771840 4.329300 3.336400 4.006433 13 H 3.545830 3.239371 4.352796 3.874369 4.824283 14 C 2.077396 2.332268 2.544547 2.702332 3.426073 15 H 2.362141 2.301957 2.572450 3.395478 4.144237 16 H 2.371737 3.007696 2.539616 2.767404 3.157335 6 7 8 9 10 6 C 0.000000 7 C 1.391105 0.000000 8 H 2.152114 1.082269 0.000000 9 H 1.089498 2.151769 2.481399 0.000000 10 H 2.162806 1.086315 1.811113 3.092732 0.000000 11 C 2.702474 2.077682 2.544848 3.426234 2.332448 12 H 2.767618 2.371940 2.539789 3.157589 3.007772 13 H 3.395411 2.362173 2.572641 4.144271 2.301800 14 C 3.042530 2.870813 3.659932 3.893683 2.890763 15 H 3.874589 3.546300 4.353245 4.824427 3.239961 16 H 3.336224 3.549535 4.329349 4.006159 3.771981 11 12 13 14 15 11 C 0.000000 12 H 1.083807 0.000000 13 H 1.083300 1.818754 0.000000 14 C 1.396354 2.153827 2.156045 0.000000 15 H 2.156031 3.079236 2.488587 1.083313 0.000000 16 H 2.153808 2.480951 3.079298 1.083815 1.818730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150030 3.9047194 2.4737301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1649429340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.050548 0.000030 0.008200 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111548724640 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015835805 0.003671577 -0.003203093 2 1 0.001148148 -0.000425680 0.000479053 3 1 -0.000257064 0.000203405 -0.000173546 4 6 0.002154289 0.005700857 -0.002628058 5 1 0.000442299 -0.000181588 0.000568215 6 6 0.002140377 -0.005697614 -0.002615235 7 6 -0.015829707 -0.003656779 -0.003212795 8 1 -0.000259960 -0.000206508 -0.000175478 9 1 0.000443152 0.000180816 0.000568487 10 1 0.001144626 0.000423336 0.000476721 11 6 0.014019043 0.008176598 0.005666600 12 1 -0.000855408 -0.000319775 -0.000220794 13 1 -0.000800790 -0.000323676 -0.000483750 14 6 0.013997347 -0.008191593 0.005658584 15 1 -0.000789302 0.000325053 -0.000479236 16 1 -0.000861247 0.000321571 -0.000225676 ------------------------------------------------------------------- Cartesian Forces: Max 0.015835805 RMS 0.005074057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020157 at pt 45 Maximum DWI gradient std dev = 0.028237395 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317561 -1.401490 0.505702 2 1 0 0.064975 -1.049132 1.502170 3 1 0 0.229741 -2.475310 0.399670 4 6 0 1.237108 -0.694275 -0.285857 5 1 0 1.830667 -1.229443 -1.025811 6 6 0 1.237962 0.692797 -0.285936 7 6 0 0.319392 1.401237 0.505633 8 1 0 0.232823 2.475138 0.399480 9 1 0 1.832140 1.227144 -1.025989 10 1 0 0.066356 1.049259 1.502111 11 6 0 -1.451063 0.707658 -0.236972 12 1 0 -1.340164 1.237963 -1.175916 13 1 0 -2.031970 1.242064 0.505368 14 6 0 -1.451804 -0.706049 -0.237018 15 1 0 -2.033501 -1.239865 0.505139 16 1 0 -1.341447 -1.236368 -1.176032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086694 0.000000 3 H 1.082610 1.810149 0.000000 4 C 1.404381 2.167224 2.157967 0.000000 5 H 2.159773 3.088829 2.479344 1.089150 0.000000 6 C 2.420717 2.758176 3.394624 1.387072 2.143297 7 C 2.802728 2.657465 3.879031 2.420708 3.398491 8 H 3.879009 3.696563 4.950449 3.394621 4.278841 9 H 3.398492 3.833522 4.278827 2.143294 2.456588 10 H 2.657463 2.098392 3.696575 2.758152 3.833492 11 C 2.850983 2.899879 3.655366 3.032172 3.891578 12 H 3.541554 3.791749 4.328449 3.341867 4.020546 13 H 3.536760 3.261958 4.352629 3.881019 4.834544 14 C 2.041060 2.333046 2.522548 2.689381 3.416248 15 H 2.356611 2.331106 2.580642 3.408845 4.156406 16 H 2.368080 3.030817 2.546850 2.781227 3.175677 6 7 8 9 10 6 C 0.000000 7 C 1.404364 0.000000 8 H 2.157971 1.082602 0.000000 9 H 1.089153 2.159764 2.479368 0.000000 10 H 2.167219 1.086685 1.810148 3.088839 0.000000 11 C 2.689512 2.041329 2.522802 3.416407 2.333166 12 H 2.781367 2.368204 2.546913 3.175864 3.030798 13 H 3.408857 2.356744 2.580886 4.156516 2.331018 14 C 3.032162 2.851197 3.655551 3.891530 2.900085 15 H 3.881166 3.537164 4.353003 4.834633 3.262429 16 H 3.341751 3.541658 4.328492 4.020331 3.791893 11 12 13 14 15 11 C 0.000000 12 H 1.084037 0.000000 13 H 1.083564 1.818055 0.000000 14 C 1.413707 2.161752 2.163995 0.000000 15 H 2.163980 3.073482 2.481929 1.083572 0.000000 16 H 2.161732 2.474331 3.073524 1.084050 1.818045 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259594 3.9384501 2.4887574 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2410211154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000204 0.000000 0.000165 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107289992326 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032917140 0.007876547 -0.007429661 2 1 0.002352704 -0.000872470 0.001118600 3 1 -0.000490392 0.000407136 -0.000359977 4 6 0.004043738 0.010449719 -0.005171907 5 1 0.001042718 -0.000453617 0.001254313 6 6 0.004032765 -0.010455273 -0.005167348 7 6 -0.032926333 -0.007839309 -0.007429057 8 1 -0.000492527 -0.000406871 -0.000361124 9 1 0.001044112 0.000452500 0.001254979 10 1 0.002352211 0.000869142 0.001118545 11 6 0.029510580 0.016255770 0.012088702 12 1 -0.001761182 -0.000635910 -0.000542171 13 1 -0.001760688 -0.000645071 -0.000960413 14 6 0.029489969 -0.016287838 0.012086994 15 1 -0.001757967 0.000646914 -0.000958367 16 1 -0.001762567 0.000638632 -0.000542107 ------------------------------------------------------------------- Cartesian Forces: Max 0.032926333 RMS 0.010514694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013484 at pt 17 Maximum DWI gradient std dev = 0.010499650 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300186 -1.397386 0.501672 2 1 0 0.079466 -1.054460 1.509698 3 1 0 0.226712 -2.472967 0.397438 4 6 0 1.239212 -0.688921 -0.288586 5 1 0 1.837602 -1.232511 -1.017785 6 6 0 1.240061 0.687441 -0.288662 7 6 0 0.302013 1.397152 0.501604 8 1 0 0.229783 2.472796 0.397243 9 1 0 1.839084 1.230206 -1.017960 10 1 0 0.080847 1.054568 1.509639 11 6 0 -1.435457 0.716171 -0.230541 12 1 0 -1.351040 1.234120 -1.179720 13 1 0 -2.043367 1.238194 0.499715 14 6 0 -1.436209 -0.714579 -0.230587 15 1 0 -2.044884 -1.235980 0.499493 16 1 0 -1.352328 -1.232511 -1.179837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087397 0.000000 3 H 1.083114 1.808581 0.000000 4 C 1.417110 2.170819 2.163008 0.000000 5 H 2.167852 3.083977 2.477206 1.088711 0.000000 6 C 2.419606 2.759583 3.389068 1.376362 2.138900 7 C 2.794539 2.660110 3.872252 2.419596 3.403191 8 H 3.872231 3.701579 4.945763 3.389065 4.279800 9 H 3.403194 3.834711 4.279787 2.138897 2.462718 10 H 2.660110 2.109029 3.701590 2.759561 3.834683 11 C 2.831204 2.908361 3.650721 3.021839 3.889734 12 H 3.532485 3.810108 4.326572 3.346881 4.034592 13 H 3.526830 3.283710 4.351602 3.887225 4.844494 14 C 2.004369 2.332678 2.500330 2.676173 3.406725 15 H 2.350620 2.359307 2.588572 3.421349 4.168435 16 H 2.363358 3.052104 2.553408 2.793904 3.194043 6 7 8 9 10 6 C 0.000000 7 C 1.417090 0.000000 8 H 2.163012 1.083106 0.000000 9 H 1.088714 2.167841 2.477232 0.000000 10 H 2.170817 1.087388 1.808584 3.083991 0.000000 11 C 2.676303 2.004637 2.500573 3.406887 2.332792 12 H 2.794037 2.363475 2.553455 3.194225 3.052080 13 H 3.421369 2.350761 2.588813 4.168553 2.359227 14 C 3.021829 2.831418 3.650898 3.889690 2.908561 15 H 3.887364 3.527224 4.351963 4.844579 3.284165 16 H 3.346772 3.532593 4.326610 4.034388 3.810250 11 12 13 14 15 11 C 0.000000 12 H 1.084591 0.000000 13 H 1.084130 1.816545 0.000000 14 C 1.430751 2.169225 2.171476 0.000000 15 H 2.171462 3.066361 2.474174 1.084141 0.000000 16 H 2.169202 2.466631 3.066401 1.084604 1.816534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372012 3.9732960 2.5036494 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3274205431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100367507271 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046274931 0.011450763 -0.011353671 2 1 0.003170954 -0.001237146 0.001419287 3 1 -0.000731715 0.000572795 -0.000532225 4 6 0.004985233 0.012405352 -0.006885975 5 1 0.001586312 -0.000715980 0.001897605 6 6 0.004972544 -0.012412845 -0.006881806 7 6 -0.046289869 -0.011398437 -0.011350560 8 1 -0.000734196 -0.000572365 -0.000533296 9 1 0.001588168 0.000714275 0.001898279 10 1 0.003171656 0.001233041 0.001419272 11 6 0.041978953 0.021923075 0.017453148 12 1 -0.002317698 -0.000963263 -0.000665645 13 1 -0.002371230 -0.000976320 -0.001337395 14 6 0.041952002 -0.021968751 0.017455321 15 1 -0.002368799 0.000979775 -0.001336876 16 1 -0.002317384 0.000966030 -0.000665463 ------------------------------------------------------------------- Cartesian Forces: Max 0.046289869 RMS 0.014735836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021082 at pt 28 Maximum DWI gradient std dev = 0.006498733 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282719 -1.393004 0.497190 2 1 0 0.093218 -1.059890 1.515963 3 1 0 0.223197 -2.470402 0.394935 4 6 0 1.240960 -0.684575 -0.291111 5 1 0 1.844988 -1.235913 -1.009003 6 6 0 1.241804 0.683092 -0.291187 7 6 0 0.284539 1.392790 0.497123 8 1 0 0.226257 2.470234 0.394736 9 1 0 1.846478 1.233599 -1.009175 10 1 0 0.094604 1.059981 1.515904 11 6 0 -1.419497 0.724233 -0.223860 12 1 0 -1.360963 1.229751 -1.182670 13 1 0 -2.053806 1.233787 0.493988 14 6 0 -1.420259 -0.722658 -0.223905 15 1 0 -2.055314 -1.231557 0.493767 16 1 0 -1.362247 -1.228130 -1.182785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088473 0.000000 3 H 1.083876 1.806417 0.000000 4 C 1.428817 2.173405 2.166952 0.000000 5 H 2.175771 3.078171 2.474916 1.088205 0.000000 6 C 2.419000 2.760983 3.384206 1.367668 2.135807 7 C 2.785794 2.662757 3.865030 2.418987 3.407858 8 H 3.865008 3.706295 4.940637 3.384203 4.280922 9 H 3.407862 3.835406 4.280911 2.135805 2.469513 10 H 2.662762 2.119872 3.706307 2.760963 3.835379 11 C 2.810719 2.915199 3.645140 3.011195 3.887863 12 H 3.521713 3.826189 4.323139 3.351048 4.048182 13 H 3.515593 3.303802 4.349204 3.892555 4.853761 14 C 1.967098 2.330554 2.477604 2.662340 3.397300 15 H 2.343602 2.385486 2.595403 3.432294 4.179795 16 H 2.356992 3.070819 2.558530 2.804857 3.211949 6 7 8 9 10 6 C 0.000000 7 C 1.428796 0.000000 8 H 2.166956 1.083866 0.000000 9 H 1.088208 2.175760 2.474944 0.000000 10 H 2.173405 1.088463 1.806423 3.078187 0.000000 11 C 2.662471 1.967365 2.477839 3.397465 2.330667 12 H 2.804991 2.357109 2.558568 3.212132 3.070797 13 H 3.432319 2.343747 2.595638 4.179918 2.385411 14 C 3.011186 2.810932 3.645310 3.887823 2.915398 15 H 3.892688 3.515981 4.349555 4.853845 3.304248 16 H 3.350940 3.521820 4.323172 4.047983 3.826329 11 12 13 14 15 11 C 0.000000 12 H 1.085491 0.000000 13 H 1.085035 1.814175 0.000000 14 C 1.446891 2.175924 2.178171 0.000000 15 H 2.178157 3.057876 2.465345 1.085047 0.000000 16 H 2.175899 2.457882 3.057918 1.085504 1.814161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498720 4.0105671 2.5190077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4350852063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915918158566E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054804614 0.014273934 -0.014771772 2 1 0.003501856 -0.001459686 0.001367848 3 1 -0.001002700 0.000721173 -0.000701204 4 6 0.004809510 0.011838370 -0.007529681 5 1 0.001976104 -0.000928344 0.002428031 6 6 0.004797816 -0.011846019 -0.007525653 7 6 -0.054825432 -0.014213030 -0.014767945 8 1 -0.001005518 -0.000720509 -0.000702241 9 1 0.001978295 0.000926207 0.002428710 10 1 0.003503365 0.001455285 0.001368091 11 6 0.050529977 0.024445566 0.021338353 12 1 -0.002452065 -0.001251573 -0.000577463 13 1 -0.002528451 -0.001268829 -0.001560021 14 6 0.050498644 -0.024499581 0.021341826 15 1 -0.002526166 0.001272762 -0.001559911 16 1 -0.002450620 0.001254274 -0.000576967 ------------------------------------------------------------------- Cartesian Forces: Max 0.054825432 RMS 0.017439171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018819 at pt 45 Maximum DWI gradient std dev = 0.004528754 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265210 -1.388337 0.492234 2 1 0 0.105926 -1.065306 1.520847 3 1 0 0.219049 -2.467598 0.392095 4 6 0 1.242320 -0.681157 -0.293415 5 1 0 1.852692 -1.239615 -0.999476 6 6 0 1.243160 0.679672 -0.293489 7 6 0 0.267023 1.388142 0.492168 8 1 0 0.222098 2.467432 0.391892 9 1 0 1.854190 1.237293 -0.999646 10 1 0 0.107318 1.065382 1.520789 11 6 0 -1.403205 0.731767 -0.216931 12 1 0 -1.369654 1.224905 -1.184669 13 1 0 -2.062973 1.228895 0.488334 14 6 0 -1.403977 -0.730209 -0.216975 15 1 0 -2.064473 -1.226650 0.488113 16 1 0 -1.370932 -1.223275 -1.184783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 H 1.084879 1.803690 0.000000 4 C 1.439476 2.174972 2.169880 0.000000 5 H 2.183441 3.071417 2.472489 1.087636 0.000000 6 C 2.418762 2.762257 3.379961 1.360829 2.133918 7 C 2.776480 2.665247 3.857337 2.418748 3.412397 8 H 3.857316 3.710563 4.935031 3.379957 4.282165 9 H 3.412403 3.835528 4.282154 2.133916 2.476907 10 H 2.665256 2.130688 3.710576 2.762238 3.835501 11 C 2.789510 2.920072 3.638482 3.000167 3.885818 12 H 3.509106 3.839560 4.317956 3.354074 4.060993 13 H 3.502907 3.321682 4.345221 3.896715 4.862052 14 C 1.929326 2.326397 2.454323 2.647855 3.387875 15 H 2.335291 2.408984 2.600700 3.441399 4.190139 16 H 2.348743 3.086502 2.561820 2.813808 3.228987 6 7 8 9 10 6 C 0.000000 7 C 1.439455 0.000000 8 H 2.169885 1.084869 0.000000 9 H 1.087638 2.183429 2.472518 0.000000 10 H 2.174974 1.089835 1.803699 3.071434 0.000000 11 C 2.647985 1.929589 2.454549 3.388041 2.326510 12 H 2.813944 2.348860 2.561854 3.229174 3.086486 13 H 3.441426 2.335436 2.600928 4.190266 2.408913 14 C 3.000159 2.789720 3.638647 3.885781 2.920271 15 H 3.896845 3.503289 4.345562 4.862136 3.322123 16 H 3.353967 3.509211 4.317982 4.060798 3.839699 11 12 13 14 15 11 C 0.000000 12 H 1.086659 0.000000 13 H 1.086200 1.810980 0.000000 14 C 1.461976 2.181761 2.183993 0.000000 15 H 2.183978 3.048130 2.455546 1.086212 0.000000 16 H 2.181735 2.448180 3.048176 1.086673 1.810964 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643325 4.0505706 2.5349888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5677140882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817137806066E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059509688 0.016368397 -0.017613284 2 1 0.003462276 -0.001558508 0.001103917 3 1 -0.001282854 0.000845610 -0.000863344 4 6 0.003921298 0.010022104 -0.007433267 5 1 0.002219911 -0.001086343 0.002844840 6 6 0.003911997 -0.010028886 -0.007429386 7 6 -0.059536608 -0.016303908 -0.017609730 8 1 -0.001285951 -0.000844698 -0.000864348 9 1 0.002222315 0.001083940 0.002845545 10 1 0.003464324 0.001554243 0.001104326 11 6 0.055857543 0.024691120 0.023960003 12 1 -0.002278284 -0.001476838 -0.000365848 13 1 -0.002357815 -0.001496491 -0.001638951 14 6 0.055823153 -0.024749335 0.023963679 15 1 -0.002355534 0.001500412 -0.001638979 16 1 -0.002276081 0.001479183 -0.000365171 ------------------------------------------------------------------- Cartesian Forces: Max 0.059536608 RMS 0.018979663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013998 at pt 45 Maximum DWI gradient std dev = 0.003302904 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30633 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247715 -1.383414 0.486812 2 1 0 0.117375 -1.070619 1.524325 3 1 0 0.214185 -2.464561 0.388870 4 6 0 1.243288 -0.678529 -0.295495 5 1 0 1.860609 -1.243574 -0.989206 6 6 0 1.244127 0.677042 -0.295568 7 6 0 0.249519 1.383238 0.486747 8 1 0 0.217223 2.464399 0.388663 9 1 0 1.862116 1.241243 -0.989374 10 1 0 0.118774 1.070681 1.524269 11 6 0 -1.386629 0.738743 -0.209771 12 1 0 -1.376927 1.219646 -1.185704 13 1 0 -2.070672 1.223590 0.482898 14 6 0 -1.387412 -0.737202 -0.209814 15 1 0 -2.072164 -1.221332 0.482677 16 1 0 -1.378197 -1.218008 -1.185815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091449 0.000000 3 H 1.086092 1.800473 0.000000 4 C 1.449149 2.175583 2.171939 0.000000 5 H 2.190802 3.063759 2.469943 1.087012 0.000000 6 C 2.418768 2.763314 3.376227 1.355572 2.133061 7 C 2.766653 2.667479 3.849206 2.418753 3.416751 8 H 3.849185 3.714303 4.928960 3.376223 4.283492 9 H 3.416759 3.835038 4.283482 2.133059 2.484817 10 H 2.667494 2.141300 3.714319 2.763296 3.835012 11 C 2.767645 2.922825 3.630721 2.988725 3.883511 12 H 3.494667 3.850002 4.310951 3.355752 4.072801 13 H 3.488754 3.336992 4.339570 3.899524 4.869185 14 C 1.891168 2.320083 2.430494 2.632749 3.378388 15 H 2.325537 2.429367 2.604190 3.448537 4.199243 16 H 2.338510 3.098922 2.563046 2.820619 3.244869 6 7 8 9 10 6 C 0.000000 7 C 1.449128 0.000000 8 H 2.171945 1.086081 0.000000 9 H 1.087014 2.190791 2.469974 0.000000 10 H 2.175586 1.091438 1.800483 3.063777 0.000000 11 C 2.632878 1.891426 2.430710 3.378555 2.320197 12 H 2.820760 2.338629 2.563076 3.245060 3.098914 13 H 3.448567 2.325681 2.604410 4.199371 2.429302 14 C 2.988718 2.767853 3.630878 3.883477 2.923025 15 H 3.899650 3.489128 4.339901 4.869268 3.337431 16 H 3.355643 3.494769 4.310971 4.072608 3.850139 11 12 13 14 15 11 C 0.000000 12 H 1.088029 0.000000 13 H 1.087558 1.807078 0.000000 14 C 1.475945 2.186716 2.188927 0.000000 15 H 2.188912 3.037305 2.444922 1.087571 0.000000 16 H 2.186689 2.437655 3.037355 1.088043 1.807060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807629 4.0934038 2.5516587 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7270296560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712693449144E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061457705 0.017748823 -0.019825256 2 1 0.003186721 -0.001568499 0.000746244 3 1 -0.001546485 0.000937535 -0.001012298 4 6 0.002715610 0.007922274 -0.006937660 5 1 0.002347881 -0.001193639 0.003165142 6 6 0.002708810 -0.007927717 -0.006933865 7 6 -0.061490661 -0.017684309 -0.019822767 8 1 -0.001549785 -0.000936420 -0.001013256 9 1 0.002350407 0.001191116 0.003165880 10 1 0.003189070 0.001564648 0.000746692 11 6 0.058706375 0.023582585 0.025571808 12 1 -0.001921611 -0.001635691 -0.000108580 13 1 -0.001995790 -0.001653722 -0.001604546 14 6 0.058669640 -0.023641894 0.025574897 15 1 -0.001993505 0.001657367 -0.001604602 16 1 -0.001918974 0.001637541 -0.000107832 ------------------------------------------------------------------- Cartesian Forces: Max 0.061490661 RMS 0.019695744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010185 at pt 45 Maximum DWI gradient std dev = 0.002475100 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56759 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230281 -1.378282 0.480951 2 1 0 0.127448 -1.075778 1.526454 3 1 0 0.208577 -2.461322 0.385228 4 6 0 1.243880 -0.676536 -0.297365 5 1 0 1.868665 -1.247750 -0.978182 6 6 0 1.244717 0.675047 -0.297437 7 6 0 0.232075 1.378124 0.480887 8 1 0 0.211604 2.461164 0.385019 9 1 0 1.870181 1.245411 -0.978347 10 1 0 0.128855 1.075827 1.526399 11 6 0 -1.369827 0.745163 -0.202402 12 1 0 -1.382696 1.214036 -1.185824 13 1 0 -2.076820 1.217949 0.477805 14 6 0 -1.370621 -0.743639 -0.202444 15 1 0 -2.078304 -1.215680 0.477584 16 1 0 -1.383956 -1.212394 -1.185932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093233 0.000000 3 H 1.087479 1.796861 0.000000 4 C 1.457947 2.175346 2.173304 0.000000 5 H 2.197819 3.055259 2.467293 1.086348 0.000000 6 C 2.418911 2.764102 3.372897 1.351583 2.133044 7 C 2.756406 2.669417 3.840709 2.418895 3.420895 8 H 3.840689 3.717514 4.922487 3.372892 4.284881 9 H 3.420905 3.833936 4.284873 2.133042 2.493162 10 H 2.669438 2.151605 3.717532 2.764086 3.833911 11 C 2.745239 2.923457 3.621908 2.976863 3.880898 12 H 3.478498 3.857491 4.302164 3.355968 4.083486 13 H 3.473203 3.349574 4.332280 3.900899 4.875082 14 C 1.852751 2.311626 2.406171 2.617084 3.368808 15 H 2.314307 2.446435 2.605759 3.453713 4.207000 16 H 2.326324 3.108061 2.562134 2.825282 3.259441 6 7 8 9 10 6 C 0.000000 7 C 1.457926 0.000000 8 H 2.173311 1.087468 0.000000 9 H 1.086350 2.197809 2.467325 0.000000 10 H 2.175351 1.093221 1.796874 3.055278 0.000000 11 C 2.617210 1.853002 2.406376 3.368975 2.311740 12 H 2.825427 2.326443 2.562160 3.259637 3.108061 13 H 3.453744 2.314446 2.605969 4.207130 2.446375 14 C 2.976858 2.745442 3.622058 3.880868 2.923659 15 H 3.901022 3.473569 4.332600 4.875165 3.350010 16 H 3.355857 3.478595 4.302176 4.083296 3.857628 11 12 13 14 15 11 C 0.000000 12 H 1.089553 0.000000 13 H 1.089058 1.802633 0.000000 14 C 1.488802 2.190816 2.193008 0.000000 15 H 2.192994 3.025610 2.433629 1.089071 0.000000 16 H 2.190789 2.426430 3.025665 1.089568 1.802613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992003 4.1390229 2.5690171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9132004175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606380137378E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061339620 0.018432455 -0.021375435 2 1 0.002778157 -0.001520765 0.000371311 3 1 -0.001772594 0.000991799 -0.001143487 4 6 0.001438360 0.006009296 -0.006255639 5 1 0.002387283 -0.001255542 0.003403882 6 6 0.001433608 -0.006013258 -0.006251895 7 6 -0.061378324 -0.018370564 -0.021374663 8 1 -0.001776030 -0.000990530 -0.001144406 9 1 0.002389831 0.001253010 0.003404675 10 1 0.002780598 0.001517460 0.000371703 11 6 0.059567690 0.021712991 0.026338933 12 1 -0.001477777 -0.001733246 0.000143708 13 1 -0.001543691 -0.001743799 -0.001486947 14 6 0.059528936 -0.021770904 0.026340799 15 1 -0.001541461 0.001747032 -0.001486960 16 1 -0.001474966 0.001734565 0.000144422 ------------------------------------------------------------------- Cartesian Forces: Max 0.061378324 RMS 0.019788007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0038841907 Current lowest Hessian eigenvalue = 0.0003148989 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007933 at pt 45 Maximum DWI gradient std dev = 0.001966762 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82886 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212950 -1.372997 0.474684 2 1 0 0.136113 -1.080771 1.527335 3 1 0 0.202230 -2.457927 0.381137 4 6 0 1.244117 -0.675029 -0.299045 5 1 0 1.876820 -1.252114 -0.966361 6 6 0 1.244953 0.673540 -0.299116 7 6 0 0.214732 1.372855 0.474620 8 1 0 0.205245 2.457773 0.380925 9 1 0 1.878344 1.249767 -0.966523 10 1 0 0.137529 1.080810 1.527282 11 6 0 -1.352857 0.751046 -0.194848 12 1 0 -1.386958 1.208122 -1.185116 13 1 0 -2.081422 1.212039 0.473151 14 6 0 -1.353662 -0.749538 -0.194889 15 1 0 -2.082899 -1.209759 0.472930 16 1 0 -1.388209 -1.206475 -1.185221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095159 0.000000 3 H 1.089009 1.792959 0.000000 4 C 1.465988 2.174389 2.174144 0.000000 5 H 2.204470 3.045971 2.464547 1.085657 0.000000 6 C 2.419113 2.764608 3.369882 1.348570 2.133686 7 C 2.745852 2.671081 3.831943 2.419095 3.424825 8 H 3.831925 3.720260 4.915702 3.369876 4.286328 9 H 3.424837 3.832246 4.286321 2.133685 2.501882 10 H 2.671108 2.161581 3.720281 2.764594 3.832222 11 C 2.722422 2.922071 3.612141 2.964595 3.877976 12 H 3.460753 3.862146 4.291688 3.354689 4.093026 13 H 3.456379 3.359427 4.323446 3.900836 4.879747 14 C 1.814194 2.301131 2.381428 2.600933 3.359131 15 H 2.301645 2.460168 2.605411 3.457010 4.213398 16 H 2.312299 3.114053 2.559122 2.827876 3.272674 6 7 8 9 10 6 C 0.000000 7 C 1.465968 0.000000 8 H 2.174152 1.088998 0.000000 9 H 1.085659 2.204461 2.464581 0.000000 10 H 2.174393 1.095148 1.792972 3.045989 0.000000 11 C 2.601056 1.814434 2.381620 3.359296 2.301244 12 H 2.828025 2.312417 2.559144 3.272876 3.114060 13 H 3.457043 2.301779 2.605610 4.213530 2.460113 14 C 2.964593 2.722619 3.612284 3.877951 2.922276 15 H 3.900957 3.456734 4.323755 4.879830 3.359861 16 H 3.354576 3.460844 4.291693 4.092838 3.862282 11 12 13 14 15 11 C 0.000000 12 H 1.091198 0.000000 13 H 1.090662 1.797816 0.000000 14 C 1.500584 2.194103 2.196292 0.000000 15 H 2.196279 3.013237 2.421798 1.090675 0.000000 16 H 2.194078 2.414598 3.013296 1.091212 1.797796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195816 4.1873055 2.5870182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1254059218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501148269862E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059528826 0.018431716 -0.022237402 2 1 0.002308980 -0.001439581 0.000024785 3 1 -0.001945651 0.001005262 -0.001253922 4 6 0.000224500 0.004439016 -0.005499530 5 1 0.002358649 -0.001277056 0.003569793 6 6 0.000221135 -0.004441551 -0.005495811 7 6 -0.059572766 -0.018374541 -0.022238864 8 1 -0.001949154 -0.001003910 -0.001254809 9 1 0.002361132 0.001274604 0.003570656 10 1 0.002311333 0.001436861 0.000025037 11 6 0.058708472 0.019404865 0.026345234 12 1 -0.001014539 -0.001776941 0.000361012 13 1 -0.001070760 -0.001772917 -0.001311622 14 6 0.058667931 -0.019459312 0.026345392 15 1 -0.001068667 0.001775707 -0.001311566 16 1 -0.001011768 0.001777779 0.000361617 ------------------------------------------------------------------- Cartesian Forces: Max 0.059572766 RMS 0.019353660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660306 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09013 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195758 -1.367620 0.468041 2 1 0 0.143405 -1.085633 1.527091 3 1 0 0.195155 -2.454432 0.376550 4 6 0 1.244020 -0.673887 -0.300556 5 1 0 1.885076 -1.256651 -0.953660 6 6 0 1.244854 0.672397 -0.300626 7 6 0 0.197527 1.367495 0.467976 8 1 0 0.198158 2.454283 0.376334 9 1 0 1.886609 1.254295 -0.953819 10 1 0 0.144828 1.085663 1.527038 11 6 0 -1.335768 0.756414 -0.187127 12 1 0 -1.389772 1.201918 -1.183683 13 1 0 -2.084540 1.205903 0.469006 14 6 0 -1.336585 -0.754921 -0.187169 15 1 0 -2.086010 -1.203614 0.468785 16 1 0 -1.391014 -1.200269 -1.183787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097198 0.000000 3 H 1.090656 1.788864 0.000000 4 C 1.473384 2.172828 2.174610 0.000000 5 H 2.210733 3.035916 2.461700 1.084947 0.000000 6 C 2.419323 2.764852 3.367119 1.346284 2.134844 7 C 2.735115 2.672543 3.823021 2.419303 3.428558 8 H 3.823004 3.722666 4.908716 3.367113 4.287843 9 H 3.428571 3.830004 4.287837 2.134843 2.510946 10 H 2.672576 2.171296 3.722691 2.764840 3.829981 11 C 2.699322 2.918841 3.601526 2.951937 3.874769 12 H 3.441602 3.864171 4.279628 3.351927 4.101476 13 H 3.438427 3.366662 4.313190 3.899377 4.883236 14 C 1.775606 2.288762 2.356341 2.584365 3.349379 15 H 2.287654 2.470672 2.603223 3.458554 4.218493 16 H 2.296604 3.117121 2.554116 2.828529 3.284646 6 7 8 9 10 6 C 0.000000 7 C 1.473365 0.000000 8 H 2.174618 1.090645 0.000000 9 H 1.084949 2.210727 2.461736 0.000000 10 H 2.172833 1.097187 1.788878 3.035933 0.000000 11 C 2.584483 1.775831 2.356518 3.349540 2.288872 12 H 2.828682 2.296718 2.554132 3.284852 3.117134 13 H 3.458587 2.287781 2.603411 4.218624 2.470621 14 C 2.951938 2.699512 3.601661 3.874749 2.919048 15 H 3.899495 3.438770 4.313488 4.883320 3.367094 16 H 3.351813 3.441685 4.279626 4.101290 3.864307 11 12 13 14 15 11 C 0.000000 12 H 1.092939 0.000000 13 H 1.092342 1.792791 0.000000 14 C 1.511335 2.196609 2.198826 0.000000 15 H 2.198816 3.000330 2.409517 1.092354 0.000000 16 H 2.196586 2.402188 3.000395 1.092952 1.792771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417894 4.2381042 2.6055902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3623491543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399584772109E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056187694 0.017743794 -0.022377114 2 1 0.001829354 -0.001343258 -0.000266794 3 1 -0.002054081 0.000975656 -0.001341509 4 6 -0.000851616 0.003216434 -0.004722490 5 1 0.002276426 -0.001261564 0.003665629 6 6 -0.000854269 -0.003217711 -0.004718796 7 6 -0.056236024 -0.017693096 -0.022381163 8 1 -0.002057577 -0.000974300 -0.001342370 9 1 0.002278760 0.001259266 0.003666568 10 1 0.001831477 0.001341103 -0.000266744 11 6 0.056234014 0.016813221 0.025615532 12 1 -0.000579109 -0.001773436 0.000526481 13 1 -0.000623531 -0.001747314 -0.001098980 14 6 0.056192077 -0.016862386 0.025613675 15 1 -0.000621663 0.001749695 -0.001098851 16 1 -0.000576542 0.001773897 0.000526926 ------------------------------------------------------------------- Cartesian Forces: Max 0.056236024 RMS 0.018425819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35141 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178741 -1.362221 0.461044 2 1 0 0.149403 -1.090445 1.525842 3 1 0 0.187353 -2.450900 0.371382 4 6 0 1.243603 -0.673011 -0.301918 5 1 0 1.893481 -1.261362 -0.939922 6 6 0 1.244437 0.671521 -0.301986 7 6 0 0.180494 1.362111 0.460977 8 1 0 0.190343 2.450755 0.371163 9 1 0 1.895022 1.258998 -0.940077 10 1 0 0.150834 1.090468 1.525789 11 6 0 -1.318607 0.761278 -0.179254 12 1 0 -1.391235 1.195403 -1.181633 13 1 0 -2.086265 1.199556 0.465427 14 6 0 -1.319438 -0.759800 -0.179297 15 1 0 -2.087729 -1.197258 0.465207 16 1 0 -1.392467 -1.193753 -1.181735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099327 0.000000 3 H 1.092398 1.784672 0.000000 4 C 1.480220 2.170768 2.174830 0.000000 5 H 2.216576 3.025064 2.458737 1.084227 0.000000 6 C 2.419510 2.764883 3.364574 1.344531 2.136412 7 C 2.724333 2.673937 3.814069 2.419489 3.432120 8 H 3.814054 3.724924 4.901656 3.364567 4.289457 9 H 3.432135 3.827248 4.289452 2.136411 2.520361 10 H 2.673976 2.180914 3.724953 2.764872 3.827226 11 C 2.676057 2.913981 3.590153 2.938903 3.871330 12 H 3.421207 3.863818 4.266066 3.347721 4.108951 13 H 3.419499 3.371468 4.301629 3.896581 4.885642 14 C 1.737092 2.274713 2.330984 2.567439 3.339605 15 H 2.272469 2.478127 2.599311 3.458480 4.222384 16 H 2.279430 3.117533 2.547239 2.827387 3.295527 6 7 8 9 10 6 C 0.000000 7 C 1.480203 0.000000 8 H 2.174838 1.092387 0.000000 9 H 1.084228 2.216572 2.458774 0.000000 10 H 2.170772 1.099316 1.784686 3.025077 0.000000 11 C 2.567550 1.737297 2.331143 3.339759 2.274818 12 H 2.827542 2.279537 2.547248 3.295736 3.117550 13 H 3.458514 2.272585 2.599487 4.222514 2.478079 14 C 2.938908 2.676238 3.590280 3.871315 2.914191 15 H 3.896697 3.419828 4.301913 4.885726 3.371897 16 H 3.347606 3.421279 4.266055 4.108768 3.863953 11 12 13 14 15 11 C 0.000000 12 H 1.094762 0.000000 13 H 1.094075 1.787706 0.000000 14 C 1.521078 2.198329 2.200629 0.000000 15 H 2.200622 2.986974 2.396814 1.094087 0.000000 16 H 2.198311 2.389157 2.987043 1.094775 1.787685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656808 4.2912791 2.6246451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6225786115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304208571287E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051343391 0.016345825 -0.021746673 2 1 0.001374408 -0.001245574 -0.000488223 3 1 -0.002088363 0.000900760 -0.001404490 4 6 -0.001743019 0.002288846 -0.003944583 5 1 0.002150228 -0.001210079 0.003688381 6 6 -0.001745571 -0.002289115 -0.003940942 7 6 -0.051394745 -0.016303117 -0.021753432 8 1 -0.002091765 -0.000899482 -0.001405320 9 1 0.002152329 0.001208002 0.003689394 10 1 0.001376196 0.001243924 -0.000488411 11 6 0.052134656 0.013997858 0.024132726 12 1 -0.000204636 -0.001726840 0.000630961 13 1 -0.000233825 -0.001671405 -0.000864796 14 6 0.052092151 -0.014040119 0.024128792 15 1 -0.000232258 0.001673456 -0.000864606 16 1 -0.000202394 0.001727061 0.000631222 ------------------------------------------------------------------- Cartesian Forces: Max 0.052134656 RMS 0.016997974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431071 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61270 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161944 -1.356887 0.453695 2 1 0 0.154222 -1.095363 1.523695 3 1 0 0.178788 -2.447410 0.365484 4 6 0 1.242870 -0.672328 -0.303145 5 1 0 1.902152 -1.266274 -0.924876 6 6 0 1.243703 0.670838 -0.303213 7 6 0 0.163679 1.356790 0.453625 8 1 0 0.181764 2.447271 0.365262 9 1 0 1.903702 1.263901 -0.925028 10 1 0 0.155659 1.095380 1.523641 11 6 0 -1.301419 0.765624 -0.171232 12 1 0 -1.391462 1.188505 -1.179063 13 1 0 -2.086700 1.192975 0.462470 14 6 0 -1.302264 -0.764159 -0.171276 15 1 0 -2.088159 -1.190669 0.462250 16 1 0 -1.392686 -1.186854 -1.179165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101524 0.000000 3 H 1.094215 1.780474 0.000000 4 C 1.486549 2.168285 2.174914 0.000000 5 H 2.221935 3.013299 2.455625 1.083501 0.000000 6 C 2.419666 2.764783 3.362242 1.343167 2.138323 7 C 2.713677 2.675480 3.805251 2.419644 3.435552 8 H 3.805237 3.727329 4.894682 3.362233 4.291224 9 H 3.435568 3.824010 4.291221 2.138322 2.530176 10 H 2.675525 2.190743 3.727362 2.764773 3.823988 11 C 2.652738 2.907738 3.578082 2.925494 3.867746 12 H 3.399705 3.861359 4.251023 3.342101 4.115634 13 H 3.399747 3.374081 4.288852 3.892501 4.887083 14 C 1.698770 2.259198 2.305420 2.550201 3.329912 15 H 2.256250 2.482745 2.593802 3.456914 4.225212 16 H 2.260977 3.115565 2.538597 2.824589 3.305590 6 7 8 9 10 6 C 0.000000 7 C 1.486535 0.000000 8 H 2.174922 1.094205 0.000000 9 H 1.083502 2.221934 2.455663 0.000000 10 H 2.168287 1.101514 1.780487 3.013309 0.000000 11 C 2.550303 1.698951 2.305557 3.330058 2.259294 12 H 2.824745 2.261074 2.538596 3.305801 3.115585 13 H 3.456947 2.256351 2.593962 4.225339 2.482697 14 C 2.925504 2.652907 3.578198 3.867737 2.907950 15 H 3.892614 3.400058 4.289122 4.887168 3.374506 16 H 3.341984 3.399765 4.251002 4.115454 3.861493 11 12 13 14 15 11 C 0.000000 12 H 1.096659 0.000000 13 H 1.095844 1.782697 0.000000 14 C 1.529784 2.199202 2.201670 0.000000 15 H 2.201668 2.973175 2.383645 1.095854 0.000000 16 H 2.199189 2.375360 2.973249 1.096671 1.782678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911014 4.3467169 2.6440761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9046463001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217648610995E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044939043 0.014195258 -0.020283921 2 1 0.000969401 -0.001157157 -0.000630366 3 1 -0.002038849 0.000778035 -0.001440873 4 6 -0.002408779 0.001589769 -0.003166194 5 1 0.001985399 -0.001120174 0.003628371 6 6 -0.002411722 -0.001589334 -0.003162675 7 6 -0.044991230 -0.014161799 -0.020293147 8 1 -0.002042049 -0.000776904 -0.001441664 9 1 0.001987173 0.001118369 0.003629455 10 1 0.000970789 0.001155920 -0.000630793 11 6 0.046318550 0.010971139 0.021850059 12 1 0.000084555 -0.001637173 0.000669682 13 1 0.000075577 -0.001546418 -0.000621131 14 6 0.046277035 -0.011005071 0.021844334 15 1 0.000076792 0.001548234 -0.000620895 16 1 0.000086400 0.001637306 0.000669758 ------------------------------------------------------------------- Cartesian Forces: Max 0.046318550 RMS 0.015039122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509188 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87398 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145434 -1.351746 0.445971 2 1 0 0.158010 -1.100665 1.520727 3 1 0 0.169358 -2.444080 0.358565 4 6 0 1.241807 -0.671786 -0.304246 5 1 0 1.911324 -1.271436 -0.908046 6 6 0 1.242638 0.670296 -0.304312 7 6 0 0.147149 1.351660 0.445897 8 1 0 0.172320 2.443945 0.358339 9 1 0 1.912881 1.269055 -0.908192 10 1 0 0.159453 1.100677 1.520671 11 6 0 -1.284262 0.769392 -0.163050 12 1 0 -1.390584 1.181081 -1.176062 13 1 0 -2.085944 1.186095 0.460216 14 6 0 -1.285123 -0.767940 -0.163097 15 1 0 -2.087397 -1.183780 0.459998 16 1 0 -1.391800 -1.179429 -1.176164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103767 0.000000 3 H 1.096086 1.776376 0.000000 4 C 1.492381 2.165428 2.174969 0.000000 5 H 2.226696 3.000368 2.452313 1.082778 0.000000 6 C 2.419800 2.764685 3.360159 1.342082 2.140550 7 C 2.703407 2.677550 3.796809 2.419777 3.438910 8 H 3.796798 3.730363 4.888025 3.360149 4.293241 9 H 3.438927 3.820313 4.293240 2.140550 2.540491 10 H 2.677602 2.201342 3.730400 2.764676 3.820292 11 C 2.629480 2.900408 3.565318 2.911692 3.864164 12 H 3.377211 3.857094 4.234417 3.335065 4.121803 13 H 3.379333 3.374801 4.274914 3.887164 4.887713 14 C 1.660809 2.242454 2.279713 2.532694 3.320501 15 H 2.239184 2.484735 2.586810 3.453955 4.227173 16 H 2.241451 3.111484 2.528230 2.820253 3.315264 6 7 8 9 10 6 C 0.000000 7 C 1.492370 0.000000 8 H 2.174975 1.096077 0.000000 9 H 1.082778 2.226699 2.452350 0.000000 10 H 2.165428 1.103759 1.776387 3.000372 0.000000 11 C 2.532785 1.660960 2.279825 3.320636 2.242538 12 H 2.820409 2.241533 2.528217 3.315475 3.111502 13 H 3.453985 2.239267 2.586952 4.227295 2.484686 14 C 2.911707 2.629635 3.565422 3.864161 2.900620 15 H 3.887274 3.379623 4.275166 4.887798 3.375219 16 H 3.334947 3.377256 4.234384 4.121626 3.857225 11 12 13 14 15 11 C 0.000000 12 H 1.098629 0.000000 13 H 1.097632 1.777909 0.000000 14 C 1.537332 2.199068 2.201837 0.000000 15 H 2.201840 2.958853 2.369876 1.097641 0.000000 16 H 2.199061 2.360510 2.958932 1.098639 1.777892 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178721 4.4043351 2.6637329 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2070231592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142742560843E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036879748 0.011236961 -0.017917734 2 1 0.000633476 -0.001086715 -0.000687304 3 1 -0.001893045 0.000604796 -0.001447673 4 6 -0.002796600 0.001056305 -0.002372745 5 1 0.001782582 -0.000984200 0.003466122 6 6 -0.002800292 -0.001055547 -0.002369457 7 6 -0.036929367 -0.011213606 -0.017928645 8 1 -0.001895900 -0.000603868 -0.001448400 9 1 0.001783928 0.000982710 0.003467254 10 1 0.000634449 0.001085782 -0.000687932 11 6 0.038642818 0.007738894 0.018703434 12 1 0.000268436 -0.001498386 0.000640642 13 1 0.000286801 -0.001368757 -0.000377549 14 6 0.038604955 -0.007763390 0.018696704 15 1 0.000287648 0.001370438 -0.000377283 16 1 0.000269860 0.001498583 0.000640566 ------------------------------------------------------------------- Cartesian Forces: Max 0.038642818 RMS 0.012507400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814157 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13525 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129349 -1.347041 0.437781 2 1 0 0.160969 -1.106921 1.516963 3 1 0 0.158836 -2.441116 0.350013 4 6 0 1.240373 -0.671345 -0.305201 5 1 0 1.921470 -1.276923 -0.888528 6 6 0 1.241202 0.669856 -0.305266 7 6 0 0.131040 1.346965 0.437701 8 1 0 0.161782 2.440986 0.349783 9 1 0 1.923034 1.274534 -0.888667 10 1 0 0.162416 1.106928 1.516903 11 6 0 -1.267248 0.772431 -0.154672 12 1 0 -1.388763 1.172863 -1.172699 13 1 0 -2.084073 1.178783 0.458840 14 6 0 -1.268126 -0.770988 -0.154723 15 1 0 -2.085522 -1.176459 0.458623 16 1 0 -1.389972 -1.171209 -1.172801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106025 0.000000 3 H 1.097985 1.772527 0.000000 4 C 1.497652 2.162203 2.175113 0.000000 5 H 2.230630 2.985741 2.448716 1.082075 0.000000 6 C 2.419961 2.764843 3.358430 1.341201 2.143106 7 C 2.694006 2.680906 3.789197 2.419938 3.442282 8 H 3.789188 3.734964 4.882103 3.358418 4.295668 9 H 3.442300 3.816184 4.295670 2.143106 2.551457 10 H 2.680963 2.213850 3.735005 2.764835 3.816165 11 C 2.606462 2.892427 3.551804 2.897467 3.860870 12 H 3.353837 3.851410 4.215988 3.326561 4.127935 13 H 3.358492 3.374060 4.259830 3.880551 4.887767 14 C 1.623525 2.224791 2.253954 2.514983 3.311792 15 H 2.221528 2.484279 2.578429 3.449659 4.228581 16 H 2.221087 3.105540 2.516035 2.814482 3.325303 6 7 8 9 10 6 C 0.000000 7 C 1.497644 0.000000 8 H 2.175119 1.097979 0.000000 9 H 1.082076 2.230637 2.448751 0.000000 10 H 2.162200 1.106019 1.772535 2.985739 0.000000 11 C 2.515059 1.623639 2.254036 3.311912 2.224857 12 H 2.814636 2.221148 2.516004 3.325510 3.105553 13 H 3.449684 2.221589 2.578549 4.228694 2.484225 14 C 2.897486 2.606598 3.551893 3.860873 2.892638 15 H 3.880657 3.358757 4.260062 4.887851 3.374468 16 H 3.326442 3.353862 4.215941 4.127760 3.851535 11 12 13 14 15 11 C 0.000000 12 H 1.100677 0.000000 13 H 1.099419 1.773530 0.000000 14 C 1.543420 2.197586 2.200871 0.000000 15 H 2.200880 2.943806 2.355242 1.099425 0.000000 16 H 2.197586 2.344072 2.943890 1.100684 1.773517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457013 4.4640421 2.6833261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5273478439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825316680167E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027109030 0.007427791 -0.014587591 2 1 0.000382248 -0.001042082 -0.000655486 3 1 -0.001631389 0.000379820 -0.001419348 4 6 -0.002818808 0.000633576 -0.001531802 5 1 0.001534521 -0.000785320 0.003164517 6 6 -0.002823401 -0.000632984 -0.001528908 7 6 -0.027151033 -0.007414694 -0.014598628 8 1 -0.001633702 -0.000379128 -0.001419964 9 1 0.001535326 0.000784176 0.003165644 10 1 0.000382857 0.001041333 -0.000656222 11 6 0.028970053 0.004362254 0.014635007 12 1 0.000326450 -0.001294625 0.000545062 13 1 0.000383988 -0.001127454 -0.000143100 14 6 0.028939930 -0.004376748 0.014628733 15 1 0.000384508 0.001129068 -0.000142825 16 1 0.000327481 0.001295018 0.000544913 ------------------------------------------------------------------- Cartesian Forces: Max 0.028970053 RMS 0.009374940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002627466 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39647 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114044 -1.343377 0.428871 2 1 0 0.163453 -1.115576 1.512312 3 1 0 0.146760 -2.439023 0.338292 4 6 0 1.238494 -0.670985 -0.305906 5 1 0 1.933702 -1.282784 -0.864417 6 6 0 1.239320 0.669496 -0.305969 7 6 0 0.115710 1.343306 0.428784 8 1 0 0.149690 2.438898 0.338058 9 1 0 1.935271 1.280386 -0.864547 10 1 0 0.164905 1.115577 1.512246 11 6 0 -1.250713 0.774376 -0.146010 12 1 0 -1.386341 1.163353 -1.168998 13 1 0 -2.081140 1.170829 0.458796 14 6 0 -1.251609 -0.772940 -0.146064 15 1 0 -2.082586 -1.168491 0.458581 16 1 0 -1.387543 -1.161695 -1.169101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108232 0.000000 3 H 1.099871 1.769213 0.000000 4 C 1.502131 2.158539 2.175508 0.000000 5 H 2.233253 2.968262 2.444701 1.081455 0.000000 6 C 2.420308 2.765884 3.357328 1.340481 2.146025 7 C 2.686683 2.687454 3.783539 2.420286 3.445840 8 H 3.783532 3.743440 4.877922 3.357314 4.298785 9 H 3.445857 3.811749 4.298791 2.146026 2.563170 10 H 2.687516 2.231153 3.743484 2.765877 3.811732 11 C 2.584169 2.884756 3.537431 2.882844 3.858564 12 H 3.329870 3.845101 4.195168 3.316547 4.135099 13 H 3.337807 3.372794 4.243712 3.872598 4.887746 14 C 1.587752 2.206811 2.228423 2.497310 3.304872 15 H 2.203781 2.481500 2.568794 3.444057 4.230125 16 H 2.200292 3.098014 2.501577 2.807485 3.337389 6 7 8 9 10 6 C 0.000000 7 C 1.502126 0.000000 8 H 2.175511 1.099867 0.000000 9 H 1.081455 2.233264 2.444731 0.000000 10 H 2.158533 1.108229 1.769217 2.968250 0.000000 11 C 2.497369 1.587823 2.228470 3.304972 2.206854 12 H 2.807634 2.200329 2.501523 3.337588 3.098018 13 H 3.444075 2.203814 2.568886 4.230224 2.481436 14 C 2.882866 2.584281 3.537501 3.858571 2.884961 15 H 3.872698 3.338041 4.243917 4.887826 3.373187 16 H 3.316424 3.329870 4.195102 4.134926 3.845215 11 12 13 14 15 11 C 0.000000 12 H 1.102815 0.000000 13 H 1.101169 1.769891 0.000000 14 C 1.547317 2.194032 2.198230 0.000000 15 H 2.198244 2.927673 2.339321 1.101172 0.000000 16 H 2.194040 2.325049 2.927762 1.102820 1.769881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737346 4.5254025 2.7020066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8583399751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399916380485E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015841825 0.002834685 -0.010320913 2 1 0.000227695 -0.001029741 -0.000537642 3 1 -0.001220143 0.000111100 -0.001343530 4 6 -0.002300333 0.000274330 -0.000579254 5 1 0.001213649 -0.000488166 0.002649447 6 6 -0.002305575 -0.000274548 -0.000577008 7 6 -0.015869459 -0.002830733 -0.010329537 8 1 -0.001221630 -0.000110651 -0.001343946 9 1 0.001213790 0.000487369 0.002650461 10 1 0.000228084 0.001029064 -0.000538323 11 6 0.017362261 0.001119395 0.009674406 12 1 0.000231227 -0.000992256 0.000392783 13 1 0.000352405 -0.000800177 0.000069664 14 6 0.017345186 -0.001124260 0.009670755 15 1 0.000352722 0.000801683 0.000069946 16 1 0.000231946 0.000992904 0.000392691 ------------------------------------------------------------------- Cartesian Forces: Max 0.017362261 RMS 0.005712286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005020159 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65741 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100983 -1.342951 0.418452 2 1 0 0.166404 -1.131700 1.506342 3 1 0 0.132595 -2.439566 0.318303 4 6 0 1.236256 -0.670714 -0.305723 5 1 0 1.951074 -1.288376 -0.831515 6 6 0 1.237075 0.669224 -0.305784 7 6 0 0.102625 1.342880 0.418356 8 1 0 0.135511 2.439444 0.318065 9 1 0 1.952643 1.285967 -0.831634 10 1 0 0.167862 1.131691 1.506269 11 6 0 -1.236350 0.774361 -0.136954 12 1 0 -1.384980 1.151882 -1.164770 13 1 0 -2.077274 1.162267 0.461727 14 6 0 -1.237258 -0.772925 -0.137011 15 1 0 -2.078716 -1.159909 0.461517 16 1 0 -1.386173 -1.150212 -1.164873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110141 0.000000 3 H 1.101632 1.767227 0.000000 4 C 1.505050 2.154222 2.176307 0.000000 5 H 2.233435 2.945364 2.440120 1.081169 0.000000 6 C 2.421584 2.770102 3.357668 1.339939 2.149043 7 C 2.685831 2.703947 3.783888 2.421565 3.449993 8 H 3.783884 3.763779 4.879011 3.357654 4.302842 9 H 3.450009 3.808135 4.302850 2.149044 2.574343 10 H 2.704010 2.263392 3.763825 2.770099 3.808123 11 C 2.565140 2.881182 3.522867 2.868886 3.859659 12 H 3.307396 3.841404 4.171455 3.306161 4.146707 13 H 3.320059 3.374552 4.228155 3.863714 4.889347 14 C 1.557035 2.190798 2.204881 2.481367 3.303557 15 H 2.187795 2.476494 2.558892 3.437588 4.234105 16 H 2.180757 3.089697 2.483727 2.800927 3.356701 6 7 8 9 10 6 C 0.000000 7 C 1.505048 0.000000 8 H 2.176307 1.101632 0.000000 9 H 1.081169 2.233446 2.440140 0.000000 10 H 2.154212 1.110140 1.767228 2.945341 0.000000 11 C 2.481409 1.557061 2.204892 3.303633 2.190816 12 H 2.801070 2.180766 2.483648 3.356886 3.089688 13 H 3.437597 2.187798 2.558952 4.234183 2.476416 14 C 2.868902 2.565219 3.522911 3.859663 2.881369 15 H 3.863800 3.320251 4.228324 4.889417 3.374914 16 H 3.306027 3.307362 4.171362 4.146530 3.841497 11 12 13 14 15 11 C 0.000000 12 H 1.104997 0.000000 13 H 1.102744 1.767730 0.000000 14 C 1.547286 2.187005 2.192962 0.000000 15 H 2.192977 2.910404 2.322176 1.102744 0.000000 16 H 2.187017 2.302095 2.910500 1.104999 1.767725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972939 4.5842846 2.7156341 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1567583955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165447065461E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004760016 -0.001787729 -0.005690732 2 1 0.000158028 -0.001036545 -0.000374556 3 1 -0.000622728 -0.000132205 -0.001187214 4 6 -0.000896243 -0.000047246 0.000586509 5 1 0.000731485 -0.000037409 0.001784462 6 6 -0.000900897 0.000045426 0.000587742 7 6 -0.004767807 0.001786165 -0.005694041 8 1 -0.000623084 0.000132423 -0.001187271 9 1 0.000730902 0.000036932 0.001785122 10 1 0.000158487 0.001035890 -0.000374950 11 6 0.005248683 -0.000924002 0.004418136 12 1 -0.000046235 -0.000539520 0.000228446 13 1 0.000193645 -0.000367382 0.000235261 14 6 0.005247541 0.000926446 0.004418954 15 1 0.000193965 0.000368465 0.000235565 16 1 -0.000045725 0.000540290 0.000228565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694041 RMS 0.002186301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006301 at pt 33 Maximum DWI gradient std dev = 0.014500631 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91531 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095469 -1.351037 0.406085 2 1 0 0.170561 -1.165409 1.498734 3 1 0 0.121532 -2.446574 0.281494 4 6 0 1.236027 -0.670589 -0.301963 5 1 0 1.973883 -1.288662 -0.794959 6 6 0 1.236835 0.669092 -0.302021 7 6 0 0.097105 1.350962 0.405986 8 1 0 0.124451 2.446453 0.281261 9 1 0 1.975436 1.286233 -0.795068 10 1 0 0.172038 1.165380 1.498654 11 6 0 -1.231594 0.772622 -0.128995 12 1 0 -1.392488 1.142382 -1.159270 13 1 0 -2.073837 1.156693 0.471760 14 6 0 -1.232498 -0.771176 -0.129046 15 1 0 -2.075270 -1.154312 0.471562 16 1 0 -1.393670 -1.140689 -1.159367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110846 0.000000 3 H 1.102907 1.767897 0.000000 4 C 1.505062 2.150017 2.176383 0.000000 5 H 2.230434 2.920306 2.435306 1.081430 0.000000 6 C 2.425913 2.782994 3.360323 1.339682 2.149192 7 C 2.702000 2.744379 3.799655 2.425903 3.454299 8 H 3.799652 3.811813 4.893029 3.360313 4.304618 9 H 3.454307 3.811778 4.304625 2.149194 2.574896 10 H 2.744435 2.330789 3.811855 2.782998 3.811775 11 C 2.560730 2.893355 3.516060 2.863902 3.868783 12 H 3.298710 3.851494 4.153151 3.306196 4.168351 13 H 3.316461 3.388828 4.223670 3.859120 4.895751 14 C 1.544701 2.184871 2.192921 2.476617 3.315435 15 H 2.180618 2.469607 2.555779 3.434678 4.244733 16 H 2.170811 3.084303 2.465209 2.805608 3.390442 6 7 8 9 10 6 C 0.000000 7 C 1.505060 0.000000 8 H 2.176380 1.102908 0.000000 9 H 1.081430 2.230437 2.435311 0.000000 10 H 2.150006 1.110846 1.767897 2.920276 0.000000 11 C 2.476651 1.544708 2.192916 3.315493 2.184875 12 H 2.805748 2.170810 2.465124 3.390612 3.084287 13 H 3.434683 2.180609 2.555826 4.244791 2.469522 14 C 2.863896 2.560776 3.516077 3.868767 2.893506 15 H 3.859180 3.316611 4.223801 4.895797 3.389141 16 H 3.306041 3.298646 4.153034 4.168158 3.851554 11 12 13 14 15 11 C 0.000000 12 H 1.106379 0.000000 13 H 1.103535 1.767682 0.000000 14 C 1.543798 2.179142 2.187578 0.000000 15 H 2.187586 2.898380 2.311006 1.103534 0.000000 16 H 2.179150 2.283072 2.898477 1.106380 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962913 4.6135391 2.7083775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165883714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587682591771E-03 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439562 -0.003137052 -0.003416879 2 1 0.000068286 -0.000932734 -0.000337083 3 1 -0.000154777 -0.000054870 -0.000940376 4 6 0.000624148 -0.000148133 0.001531949 5 1 0.000260349 0.000239753 0.000835341 6 6 0.000621798 0.000145532 0.001532283 7 6 -0.000438288 0.003135627 -0.003417009 8 1 -0.000154650 0.000054968 -0.000940152 9 1 0.000259688 -0.000239972 0.000835465 10 1 0.000068987 0.000932250 -0.000337115 11 6 -0.000132856 -0.000304040 0.001843017 12 1 -0.000302431 -0.000149231 0.000178042 13 1 0.000075814 -0.000070066 0.000304458 14 6 -0.000130408 0.000307726 0.001845048 15 1 0.000076106 0.000070437 0.000304780 16 1 -0.000302204 0.000149803 0.000178232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417009 RMS 0.001135491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000302 at pt 82 Maximum DWI gradient std dev = 0.029658716 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16568 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094246 -1.361836 0.393642 2 1 0 0.172691 -1.203785 1.490369 3 1 0 0.117152 -2.454545 0.240813 4 6 0 1.238846 -0.670477 -0.295355 5 1 0 1.991457 -1.284727 -0.770864 6 6 0 1.239648 0.668971 -0.295413 7 6 0 0.095888 1.361757 0.393543 8 1 0 0.120084 2.454422 0.240590 9 1 0 1.992994 1.282280 -0.770972 10 1 0 0.174200 1.203740 1.490285 11 6 0 -1.233410 0.772127 -0.122860 12 1 0 -1.408264 1.138458 -1.152532 13 1 0 -2.070822 1.154548 0.486345 14 6 0 -1.234309 -0.770668 -0.122905 15 1 0 -2.072245 -1.152156 0.486161 16 1 0 -1.409441 -1.136741 -1.152623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110830 0.000000 3 H 1.103583 1.768862 0.000000 4 C 1.504262 2.147071 2.174529 0.000000 5 H 2.227426 2.903038 2.430017 1.081589 0.000000 6 C 2.431238 2.799041 3.362126 1.339448 2.146674 7 C 2.723593 2.791224 3.819416 2.431236 3.457297 8 H 3.819413 3.866161 4.908968 3.362121 4.301896 9 H 3.457299 3.822000 4.301901 2.146674 2.567008 10 H 2.791272 2.407526 3.866198 2.799048 3.822000 11 C 2.565783 2.912706 3.516773 2.867562 3.879475 12 H 3.301463 3.869166 4.144632 3.318763 4.192326 13 H 3.320888 3.406340 4.227655 3.859491 4.902320 14 C 1.543165 2.184008 2.189562 2.481184 3.330116 15 H 2.178580 2.459846 2.559273 3.436002 4.255745 16 H 2.168565 3.081078 2.451277 2.822364 3.425455 6 7 8 9 10 6 C 0.000000 7 C 1.504261 0.000000 8 H 2.174525 1.103584 0.000000 9 H 1.081589 2.227426 2.430014 0.000000 10 H 2.147062 1.110831 1.768862 2.903010 0.000000 11 C 2.481216 1.543168 2.189557 3.330164 2.184008 12 H 2.822500 2.168567 2.451203 3.425613 3.081061 13 H 3.436006 2.178572 2.559323 4.255791 2.459764 14 C 2.867539 2.565809 3.516776 3.879442 2.912828 15 H 3.859533 3.321014 4.227767 4.902350 3.406615 16 H 3.318596 3.301384 4.144507 4.192122 3.869203 11 12 13 14 15 11 C 0.000000 12 H 1.106796 0.000000 13 H 1.103918 1.767813 0.000000 14 C 1.542795 2.176041 2.185725 0.000000 15 H 2.185729 2.893631 2.306704 1.103917 0.000000 16 H 2.176046 2.275200 2.893725 1.106797 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809396 4.6165084 2.6887136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094771491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138159027131E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193447 -0.002407473 -0.002750362 2 1 0.000013390 -0.000741735 -0.000326790 3 1 -0.000065647 0.000061878 -0.000736845 4 6 0.000772391 -0.000064298 0.001577945 5 1 0.000217621 0.000129331 0.000457057 6 6 0.000771313 0.000062646 0.001577992 7 6 -0.000191688 0.002406777 -0.002750249 8 1 -0.000065675 -0.000061777 -0.000736659 9 1 0.000217329 -0.000129519 0.000457023 10 1 0.000014091 0.000741449 -0.000326734 11 6 -0.000516772 0.000003098 0.001321656 12 1 -0.000315731 -0.000064550 0.000180665 13 1 0.000087212 -0.000042550 0.000275672 14 6 -0.000516064 -0.000000920 0.001322911 15 1 0.000087389 0.000042677 0.000275911 16 1 -0.000315713 0.000064968 0.000180807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750362 RMS 0.000917497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025168940 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42630 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093255 -1.372102 0.380596 2 1 0 0.173705 -1.242323 1.480907 3 1 0 0.113885 -2.461050 0.199212 4 6 0 1.242671 -0.670328 -0.287911 5 1 0 2.007701 -1.280848 -0.749328 6 6 0 1.243468 0.668816 -0.287968 7 6 0 0.094905 1.372021 0.380499 8 1 0 0.116826 2.460925 0.198998 9 1 0 2.009227 1.278384 -0.749438 10 1 0 0.175251 1.242266 1.480820 11 6 0 -1.236167 0.771936 -0.116831 12 1 0 -1.426914 1.135896 -1.144760 13 1 0 -2.067134 1.152507 0.502955 14 6 0 -1.237064 -0.770468 -0.116871 15 1 0 -2.068553 -1.150109 0.502784 16 1 0 -1.428093 -1.134157 -1.144845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110855 0.000000 3 H 1.104144 1.769637 0.000000 4 C 1.503511 2.144431 2.172126 0.000000 5 H 2.224895 2.887728 2.424694 1.082087 0.000000 6 C 2.436250 2.815274 3.362940 1.339144 2.144317 7 C 2.744124 2.837588 3.837403 2.436253 3.460204 8 H 3.837399 3.919257 4.921976 3.362938 4.298325 9 H 3.460202 3.833737 4.298327 2.144316 2.559232 10 H 2.837629 2.484590 3.919290 2.815282 3.833737 11 C 2.571322 2.932191 3.517772 2.872983 3.890585 12 H 3.305704 3.887420 4.137432 3.335164 4.218246 13 H 3.325042 3.422420 4.231654 3.860441 4.908534 14 C 1.542461 2.183073 2.187016 2.487643 3.344994 15 H 2.176609 2.448050 2.563934 3.437963 4.266230 16 H 2.167508 3.077666 2.438203 2.842966 3.461594 6 7 8 9 10 6 C 0.000000 7 C 1.503510 0.000000 8 H 2.172122 1.104144 0.000000 9 H 1.082087 2.224893 2.424689 0.000000 10 H 2.144422 1.110855 1.769636 2.887702 0.000000 11 C 2.487672 1.542463 2.187012 3.345035 2.183072 12 H 2.843096 2.167511 2.438138 3.461740 3.077648 13 H 3.437966 2.176602 2.563987 4.266269 2.447973 14 C 2.872952 2.571338 3.517768 3.890544 2.932295 15 H 3.860474 3.325154 4.231753 4.908556 3.422670 16 H 3.334995 3.305621 4.137306 4.218041 3.887444 11 12 13 14 15 11 C 0.000000 12 H 1.107018 0.000000 13 H 1.104299 1.767802 0.000000 14 C 1.542405 2.174126 2.184270 0.000000 15 H 2.184272 2.889969 2.302616 1.104298 0.000000 16 H 2.174129 2.270053 2.890060 1.107019 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664629 4.6144472 2.6679487 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857657533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715620011675E-03 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136962 -0.001726217 -0.002148603 2 1 -0.000000376 -0.000566502 -0.000314961 3 1 -0.000045139 0.000124174 -0.000555378 4 6 0.000645480 -0.000060528 0.001280061 5 1 0.000156333 0.000088233 0.000344746 6 6 0.000645151 0.000059633 0.001280095 7 6 -0.000135309 0.001725881 -0.002148483 8 1 -0.000045277 -0.000124077 -0.000555261 9 1 0.000156187 -0.000088357 0.000344725 10 1 0.000000223 0.000566341 -0.000314904 11 6 -0.000455331 0.000027850 0.001008421 12 1 -0.000255923 -0.000046205 0.000171292 13 1 0.000091067 -0.000038159 0.000213746 14 6 -0.000455336 -0.000026757 0.001009190 15 1 0.000091181 0.000038192 0.000213903 16 1 -0.000255969 0.000046498 0.000171411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148603 RMS 0.000705568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033008867 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68758 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092268 -1.381699 0.367292 2 1 0 0.174455 -1.280399 1.470529 3 1 0 0.110776 -2.466118 0.157575 4 6 0 1.246742 -0.670169 -0.280284 5 1 0 2.023610 -1.277303 -0.727429 6 6 0 1.247538 0.668652 -0.280341 7 6 0 0.093927 1.381617 0.367195 8 1 0 0.113722 2.465992 0.157367 9 1 0 2.025128 1.274822 -0.727538 10 1 0 0.176043 1.280334 1.470440 11 6 0 -1.239113 0.771741 -0.110774 12 1 0 -1.446313 1.133675 -1.136413 13 1 0 -2.062987 1.150463 0.520172 14 6 0 -1.240010 -0.770268 -0.110810 15 1 0 -2.064402 -1.148063 0.520013 16 1 0 -1.447499 -1.131915 -1.136493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110923 0.000000 3 H 1.104666 1.770263 0.000000 4 C 1.502811 2.141851 2.169694 0.000000 5 H 2.222475 2.872351 2.419803 1.082623 0.000000 6 C 2.440905 2.831228 3.363150 1.338821 2.142175 7 C 2.763316 2.882734 3.853477 2.440909 3.462908 8 H 3.853473 3.970331 4.932110 3.363150 4.294507 9 H 3.462905 3.845211 4.294508 2.142174 2.552126 10 H 2.882772 2.560733 3.970362 2.831235 3.845210 11 C 2.576514 2.951266 3.518230 2.878769 3.901821 12 H 3.309904 3.905226 4.130066 3.352515 4.245050 13 H 3.328714 3.437792 4.235136 3.861313 4.914349 14 C 1.541880 2.182105 2.184620 2.494530 3.359839 15 H 2.174657 2.435873 2.569053 3.439845 4.276056 16 H 2.166712 3.073979 2.425475 2.864479 3.498152 6 7 8 9 10 6 C 0.000000 7 C 1.502811 0.000000 8 H 2.169691 1.104667 0.000000 9 H 1.082624 2.222473 2.419797 0.000000 10 H 2.141843 1.110924 1.770263 2.872326 0.000000 11 C 2.494557 1.541882 2.184616 3.359875 2.182102 12 H 2.864602 2.166715 2.425417 3.498287 3.073960 13 H 3.439846 2.174652 2.569106 4.276088 2.435802 14 C 2.878737 2.576526 3.518222 3.901779 2.951360 15 H 3.861343 3.328816 4.235225 4.914368 3.438025 16 H 3.352352 3.309821 4.129942 4.244852 3.905244 11 12 13 14 15 11 C 0.000000 12 H 1.107187 0.000000 13 H 1.104668 1.767722 0.000000 14 C 1.542009 2.172422 2.182804 0.000000 15 H 2.182806 2.886539 2.298527 1.104667 0.000000 16 H 2.172425 2.265591 2.886627 1.107188 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537120 4.6108849 2.6477773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651871380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115120870865E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092063 -0.001209102 -0.001582463 2 1 -0.000005673 -0.000418094 -0.000293891 3 1 -0.000031355 0.000160766 -0.000395067 4 6 0.000468594 -0.000068440 0.000958640 5 1 0.000090837 0.000069861 0.000268525 6 6 0.000468603 0.000067956 0.000958723 7 6 -0.000090745 0.001208948 -0.001582378 8 1 -0.000031549 -0.000160694 -0.000395000 9 1 0.000090752 -0.000069927 0.000268535 10 1 -0.000005212 0.000418012 -0.000293850 11 6 -0.000330463 0.000039252 0.000743797 12 1 -0.000185238 -0.000036293 0.000150416 13 1 0.000084697 -0.000031112 0.000149565 14 6 -0.000330681 -0.000038726 0.000744270 15 1 0.000084782 0.000031098 0.000149662 16 1 -0.000185287 0.000036494 0.000150517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582463 RMS 0.000516395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045025260 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94889 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091285 -1.390873 0.353846 2 1 0 0.175110 -1.318439 1.459331 3 1 0 0.107767 -2.469987 0.115836 4 6 0 1.250777 -0.670006 -0.272565 5 1 0 2.039064 -1.273971 -0.705047 6 6 0 1.251573 0.668485 -0.272621 7 6 0 0.092955 1.390790 0.353750 8 1 0 0.110717 2.469861 0.115633 9 1 0 2.040579 1.271476 -0.705155 10 1 0 0.176739 1.318369 1.459240 11 6 0 -1.242016 0.771545 -0.104676 12 1 0 -1.465797 1.131574 -1.127669 13 1 0 -2.058450 1.148470 0.537529 14 6 0 -1.242915 -0.770067 -0.104709 15 1 0 -2.059864 -1.146069 0.537382 16 1 0 -1.466989 -1.129795 -1.127745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111022 0.000000 3 H 1.105173 1.770756 0.000000 4 C 1.502152 2.139390 2.167317 0.000000 5 H 2.220082 2.856718 2.415412 1.083149 0.000000 6 C 2.445339 2.847157 3.362916 1.338492 2.140157 7 C 2.781664 2.927283 3.868130 2.445343 3.465451 8 H 3.868125 4.020061 4.939849 3.362916 4.290492 9 H 3.465447 3.856505 4.290493 2.140157 2.545448 10 H 2.927318 2.636809 4.020091 2.847164 3.856504 11 C 2.581470 2.970252 3.518249 2.884489 3.912809 12 H 3.313930 3.922717 4.122336 3.369966 4.271922 13 H 3.332171 3.453136 4.238344 3.861877 4.919537 14 C 1.541351 2.181222 2.182364 2.501338 3.374273 15 H 2.172800 2.423801 2.574701 3.441366 4.284998 16 H 2.165985 3.070022 2.412979 2.886000 3.534384 6 7 8 9 10 6 C 0.000000 7 C 1.502152 0.000000 8 H 2.167314 1.105174 0.000000 9 H 1.083149 2.220079 2.415406 0.000000 10 H 2.139383 1.111023 1.770755 2.856694 0.000000 11 C 2.501363 1.541353 2.182361 3.374305 2.181219 12 H 2.886115 2.165988 2.412925 3.534510 3.070003 13 H 3.441364 2.172795 2.574754 4.285024 2.423734 14 C 2.884458 2.581480 3.518239 3.912769 2.970340 15 H 3.861907 3.332267 4.238424 4.919558 3.453356 16 H 3.369812 3.313850 4.122216 4.271735 3.922734 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 H 1.105018 1.767600 0.000000 14 C 1.541612 2.170798 2.181365 0.000000 15 H 2.181366 2.883222 2.294539 1.105017 0.000000 16 H 2.170801 2.261369 2.883306 1.107346 1.767601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416830 4.6071131 2.6283972 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490920117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146047305032E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050350 -0.000808148 -0.001062216 2 1 -0.000009643 -0.000290480 -0.000272690 3 1 -0.000019665 0.000186924 -0.000253146 4 6 0.000290329 -0.000077449 0.000666138 5 1 0.000031739 0.000056931 0.000197013 6 6 0.000290449 0.000077197 0.000666247 7 6 -0.000049414 0.000808074 -0.001062175 8 1 -0.000019888 -0.000186878 -0.000253108 9 1 0.000031673 -0.000056947 0.000197036 10 1 -0.000009323 0.000290441 -0.000272667 11 6 -0.000199755 0.000050593 0.000507356 12 1 -0.000118017 -0.000028681 0.000126559 13 1 0.000074907 -0.000024367 0.000090662 14 6 -0.000199975 -0.000050351 0.000507637 15 1 0.000074976 0.000024334 0.000090711 16 1 -0.000118044 0.000028809 0.000126642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062216 RMS 0.000351452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066018845 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21021 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090322 -1.399798 0.340324 2 1 0 0.175685 -1.356779 1.447338 3 1 0 0.104870 -2.472788 0.073895 4 6 0 1.254624 -0.669843 -0.264758 5 1 0 2.053859 -1.270769 -0.682413 6 6 0 1.255420 0.668319 -0.264812 7 6 0 0.092002 1.399716 0.340229 8 1 0 0.107822 2.472662 0.073694 9 1 0 2.055371 1.268259 -0.682517 10 1 0 0.177357 1.356705 1.447245 11 6 0 -1.244747 0.771361 -0.098550 12 1 0 -1.485068 1.129524 -1.118614 13 1 0 -2.053533 1.146519 0.554837 14 6 0 -1.245648 -0.769880 -0.098580 15 1 0 -2.054946 -1.144119 0.554700 16 1 0 -1.486266 -1.127726 -1.118685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111134 0.000000 3 H 1.105669 1.771112 0.000000 4 C 1.501519 2.137116 2.165001 0.000000 5 H 2.217683 2.840911 2.411517 1.083662 0.000000 6 C 2.449644 2.863269 3.362298 1.338163 2.138214 7 C 2.799515 2.971692 3.881673 2.449648 3.467877 8 H 3.881668 4.068921 4.945451 3.362297 4.286261 9 H 3.467874 3.867857 4.286262 2.138213 2.539028 10 H 2.971727 2.713484 4.068951 2.863277 3.867857 11 C 2.586302 2.989378 3.517913 2.889905 3.923264 12 H 3.317805 3.940040 4.114199 3.387138 4.298335 13 H 3.335546 3.468786 4.241391 3.861970 4.923895 14 C 1.540860 2.180482 2.180262 2.507784 3.387994 15 H 2.171060 2.412000 2.580957 3.442339 4.292874 16 H 2.165262 3.065782 2.400657 2.907116 3.569773 6 7 8 9 10 6 C 0.000000 7 C 1.501518 0.000000 8 H 2.164999 1.105669 0.000000 9 H 1.083663 2.217681 2.411512 0.000000 10 H 2.137108 1.111134 1.771111 2.840887 0.000000 11 C 2.507807 1.540861 2.180260 3.388024 2.180479 12 H 2.907226 2.165265 2.400607 3.569893 3.065762 13 H 3.442335 2.171056 2.581009 4.292896 2.411938 14 C 2.889877 2.586311 3.517902 3.923228 2.989461 15 H 3.862001 3.335637 4.241466 4.923918 3.468996 16 H 3.386993 3.317728 4.114083 4.298159 3.940055 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105347 1.767450 0.000000 14 C 1.541241 2.169223 2.179958 0.000000 15 H 2.179959 2.879964 2.290639 1.105347 0.000000 16 H 2.169225 2.257251 2.880045 1.107504 1.767451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296592 4.6038772 2.6098671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376490544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165854424381E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014042 -0.000482582 -0.000597277 2 1 -0.000013056 -0.000177241 -0.000252960 3 1 -0.000009806 0.000206416 -0.000126927 4 6 0.000134999 -0.000085687 0.000405764 5 1 -0.000016716 0.000045921 0.000130966 6 6 0.000135132 0.000085588 0.000405832 7 6 -0.000013460 0.000482540 -0.000597271 8 1 -0.000010050 -0.000206392 -0.000126902 9 1 -0.000016775 -0.000045895 0.000130989 10 1 -0.000012862 0.000177226 -0.000252951 11 6 -0.000086580 0.000060617 0.000298336 12 1 -0.000058720 -0.000022262 0.000102811 13 1 0.000063671 -0.000018469 0.000039120 14 6 -0.000086739 -0.000060537 0.000298464 15 1 0.000063728 0.000018424 0.000039135 16 1 -0.000058724 0.000022333 0.000102869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597277 RMS 0.000211604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109166725 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47154 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089382 -1.408529 0.326748 2 1 0 0.176175 -1.395487 1.434523 3 1 0 0.102095 -2.474540 0.031744 4 6 0 1.258234 -0.669682 -0.256863 5 1 0 2.067937 -1.267665 -0.659626 6 6 0 1.259030 0.668155 -0.256915 7 6 0 0.091071 1.408446 0.326653 8 1 0 0.105048 2.474412 0.031543 9 1 0 2.069445 1.265140 -0.659727 10 1 0 0.177891 1.395413 1.434426 11 6 0 -1.247265 0.771195 -0.092399 12 1 0 -1.504035 1.127509 -1.109273 13 1 0 -2.048236 1.144604 0.572046 14 6 0 -1.248167 -0.769710 -0.092427 15 1 0 -2.049649 -1.142206 0.571914 16 1 0 -1.505236 -1.125690 -1.109343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106150 1.771335 0.000000 4 C 1.500903 2.135048 2.162743 0.000000 5 H 2.215278 2.824988 2.408126 1.084168 0.000000 6 C 2.453845 2.879611 3.361302 1.337838 2.136330 7 C 2.816976 3.016067 3.894184 2.453849 3.470204 8 H 3.894178 4.116981 4.948953 3.361301 4.281797 9 H 3.470200 3.879342 4.281799 2.136329 2.532805 10 H 3.016102 2.790900 4.117012 2.879621 3.879344 11 C 2.591044 3.008685 3.517241 2.894944 3.933098 12 H 3.321539 3.957210 4.105646 3.403914 4.324121 13 H 3.338873 3.484815 4.244296 3.861537 4.927366 14 C 1.540401 2.179890 2.178318 2.513780 3.400914 15 H 2.169443 2.400528 2.587836 3.442707 4.299644 16 H 2.164523 3.061239 2.388512 2.927700 3.604159 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.162741 1.106150 0.000000 9 H 1.084168 2.215275 2.408122 0.000000 10 H 2.135041 1.111247 1.771335 2.824965 0.000000 11 C 2.513802 1.540402 2.178316 3.400943 2.179888 12 H 2.927806 2.164526 2.388464 3.604275 3.061218 13 H 3.442701 2.169440 2.587889 4.299662 2.400469 14 C 2.894918 2.591053 3.517228 3.933065 3.008767 15 H 3.861570 3.338962 4.244367 4.927392 3.485021 16 H 3.403774 3.321464 4.105529 4.323952 3.957225 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105656 1.767280 0.000000 14 C 1.540906 2.167691 2.178585 0.000000 15 H 2.178586 2.876750 2.286811 1.105656 0.000000 16 H 2.167694 2.253199 2.876830 1.107666 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174319 4.6014126 2.5921936 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309242360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175962940449E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016316 -0.000211504 -0.000190306 2 1 -0.000015916 -0.000075283 -0.000233863 3 1 -0.000001673 0.000219723 -0.000015147 4 6 0.000011156 -0.000092996 0.000175680 5 1 -0.000055090 0.000036471 0.000072240 6 6 0.000011277 0.000093008 0.000175687 7 6 0.000016587 0.000211484 -0.000190326 8 1 -0.000001931 -0.000219726 -0.000015128 9 1 -0.000055143 -0.000036409 0.000072252 10 1 -0.000015836 0.000075281 -0.000233874 11 6 0.000001507 0.000068602 0.000115824 12 1 -0.000008381 -0.000016722 0.000080573 13 1 0.000052026 -0.000013445 -0.000005007 14 6 0.000001407 -0.000068615 0.000115815 15 1 0.000052059 0.000013391 -0.000005014 16 1 -0.000008365 0.000016741 0.000080593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233874 RMS 0.000105564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227989520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73289 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369377 -1.415254 0.518558 2 1 0 0.023542 -1.036233 1.475602 3 1 0 0.242979 -2.483928 0.408731 4 6 0 1.231514 -0.712127 -0.278537 5 1 0 1.813766 -1.221343 -1.046501 6 6 0 1.232390 0.710656 -0.278625 7 6 0 0.371216 1.414940 0.518489 8 1 0 0.246111 2.483756 0.408569 9 1 0 1.815213 1.219064 -1.046690 10 1 0 0.024955 1.036423 1.475572 11 6 0 -1.498883 0.684404 -0.256215 12 1 0 -1.308736 1.246574 -1.162958 13 1 0 -1.999628 1.250716 0.519493 14 6 0 -1.499595 -0.682740 -0.256257 15 1 0 -2.001259 -1.248559 0.519228 16 1 0 -1.309970 -1.245030 -1.163042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085906 0.000000 3 H 1.081713 1.811681 0.000000 4 C 1.368586 2.154355 2.142152 0.000000 5 H 2.138520 3.098415 2.485798 1.089994 0.000000 6 C 2.428947 2.755041 3.414200 1.422783 2.158761 7 C 2.830194 2.654278 3.902520 2.428946 3.388235 8 H 3.902508 3.684891 4.967686 3.414206 4.278146 9 H 3.388226 3.828631 4.278122 2.158765 2.440408 10 H 2.654284 2.072657 3.684909 2.755016 3.828603 11 C 2.915344 2.877075 3.676216 3.066898 3.902572 12 H 3.567757 3.734725 4.335282 3.327399 3.981733 13 H 3.566452 3.199609 4.357651 3.863921 4.806806 14 C 2.151737 2.333290 2.592885 2.731358 3.448614 15 H 2.376490 2.249345 2.564167 3.372686 4.123914 16 H 2.382637 2.963831 2.533178 2.743259 3.125998 6 7 8 9 10 6 C 0.000000 7 C 1.368586 0.000000 8 H 2.142164 1.081712 0.000000 9 H 1.089994 2.138524 2.485821 0.000000 10 H 2.154352 1.085900 1.811678 3.098417 0.000000 11 C 2.731491 2.152003 2.593186 3.448760 2.333470 12 H 2.743460 2.382824 2.533351 3.126233 2.963905 13 H 3.372624 2.376525 2.564378 4.123948 2.249210 14 C 3.066886 2.915550 3.676437 3.902512 2.877326 15 H 3.864140 3.566913 4.358107 4.806946 3.200200 16 H 3.327234 3.567824 4.335342 3.981465 3.734880 11 12 13 14 15 11 C 0.000000 12 H 1.083685 0.000000 13 H 1.083133 1.818788 0.000000 14 C 1.367145 2.140277 2.142446 0.000000 15 H 2.142438 3.087884 2.499276 1.083142 0.000000 16 H 2.140266 2.491604 3.087928 1.083691 1.818771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834154 3.8276064 2.4374734 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9263240296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000875 -0.000001 -0.002919 Rot= 0.999999 0.000000 0.001453 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879964393 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010068541 -0.003822263 0.003839389 2 1 -0.000498585 0.000063137 -0.000619422 3 1 0.000421504 -0.000213548 0.000280059 4 6 -0.000133826 -0.002558599 0.000605823 5 1 -0.000233211 0.000163550 -0.000293303 6 6 -0.000138362 0.002565292 0.000617980 7 6 0.010077601 0.003805079 0.003825768 8 1 0.000419673 0.000209810 0.000278353 9 1 -0.000233213 -0.000163507 -0.000293071 10 1 -0.000502404 -0.000063254 -0.000621359 11 6 -0.010436634 -0.002379584 -0.004154982 12 1 0.000365934 0.000022402 0.000292827 13 1 0.000452514 0.000020222 0.000057608 14 6 -0.010452460 0.002393957 -0.004167046 15 1 0.000464177 -0.000020680 0.000063331 16 1 0.000358753 -0.000022014 0.000288042 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452460 RMS 0.003362118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000024795 at pt 18 Maximum DWI gradient std dev = 0.035046014 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386532 -1.421348 0.524300 2 1 0 0.013313 -1.034250 1.467355 3 1 0 0.252367 -2.488702 0.414440 4 6 0 1.230952 -0.716770 -0.277168 5 1 0 1.809981 -1.218757 -1.052524 6 6 0 1.231833 0.715301 -0.277247 7 6 0 0.388368 1.421008 0.524218 8 1 0 0.255477 2.488506 0.414252 9 1 0 1.811433 1.216484 -1.052699 10 1 0 0.014673 1.034446 1.467301 11 6 0 -1.516192 0.679394 -0.263083 12 1 0 -1.302008 1.248654 -1.159764 13 1 0 -1.993089 1.252789 0.522087 14 6 0 -1.516922 -0.677706 -0.263143 15 1 0 -1.994588 -1.250647 0.521903 16 1 0 -1.303350 -1.247099 -1.159889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085582 0.000000 3 H 1.081348 1.811410 0.000000 4 C 1.360818 2.150999 2.139087 0.000000 5 H 2.133923 3.100298 2.488153 1.090158 0.000000 6 C 2.433573 2.754878 3.421026 1.432071 2.162381 7 C 2.842356 2.656777 3.913614 2.433569 3.387545 8 H 3.913597 3.684763 4.977209 3.421024 4.279219 9 H 3.387540 3.827494 4.279204 2.162378 2.435242 10 H 2.656774 2.068696 3.684777 2.754861 3.827476 11 C 2.941674 2.875826 3.691026 3.081602 3.910195 12 H 3.579964 3.720681 4.343043 3.325319 3.972920 13 H 3.579610 3.185864 4.364907 3.861659 4.801175 14 C 2.190024 2.337384 2.620918 2.748187 3.461812 15 H 2.387232 2.229882 2.567710 3.365657 4.117594 16 H 2.392187 2.946408 2.537784 2.735532 3.115311 6 7 8 9 10 6 C 0.000000 7 C 1.360809 0.000000 8 H 2.139088 1.081344 0.000000 9 H 1.090159 2.133919 2.488169 0.000000 10 H 2.150995 1.085579 1.811406 3.100304 0.000000 11 C 2.748296 2.190247 2.621160 3.461943 2.337485 12 H 2.735626 2.392252 2.537818 3.115447 2.946354 13 H 3.365702 2.387392 2.568010 4.117725 2.229845 14 C 3.081610 2.941881 3.691227 3.910154 2.876053 15 H 3.861785 3.579975 4.365277 4.801240 3.186307 16 H 3.325241 3.580073 4.343111 3.972734 3.720854 11 12 13 14 15 11 C 0.000000 12 H 1.083498 0.000000 13 H 1.082915 1.818305 0.000000 14 C 1.357100 2.135645 2.137787 0.000000 15 H 2.137785 3.090982 2.503436 1.082923 0.000000 16 H 2.135636 2.495753 3.090991 1.083502 1.818308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606363 3.7814242 2.4150706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7318228037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000351 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109546925619 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015320315 -0.005894552 0.005790412 2 1 -0.000632617 0.000051144 -0.000721614 3 1 0.000833038 -0.000403209 0.000505590 4 6 -0.000040158 -0.003474398 0.000854802 5 1 -0.000276971 0.000218998 -0.000430521 6 6 -0.000034347 0.003473800 0.000856530 7 6 0.015317239 0.005874213 0.005785131 8 1 0.000833184 0.000402104 0.000505125 9 1 -0.000276833 -0.000218496 -0.000429894 10 1 -0.000633446 -0.000050219 -0.000722337 11 6 -0.016015397 -0.003372567 -0.006359951 12 1 0.000379520 0.000084585 0.000285983 13 1 0.000434203 0.000088117 0.000080101 14 6 -0.016021903 0.003393606 -0.006364293 15 1 0.000436884 -0.000087824 0.000080300 16 1 0.000377290 -0.000085303 0.000284635 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021903 RMS 0.005110825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017212 at pt 45 Maximum DWI gradient std dev = 0.020832943 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403495 -1.427842 0.530537 2 1 0 0.005471 -1.033605 1.460092 3 1 0 0.264646 -2.494336 0.421522 4 6 0 1.230930 -0.720554 -0.276200 5 1 0 1.806965 -1.216182 -1.058123 6 6 0 1.231817 0.719085 -0.276278 7 6 0 0.405329 1.427480 0.530449 8 1 0 0.267760 2.494126 0.421329 9 1 0 1.808419 1.213914 -1.058290 10 1 0 0.006822 1.033812 1.460035 11 6 0 -1.533911 0.675574 -0.270100 12 1 0 -1.297994 1.250438 -1.157505 13 1 0 -1.989255 1.254594 0.523448 14 6 0 -1.534645 -0.673862 -0.270165 15 1 0 -1.990738 -1.252455 0.523271 16 1 0 -1.299358 -1.248887 -1.157638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085320 0.000000 3 H 1.081005 1.810948 0.000000 4 C 1.354891 2.148130 2.137013 0.000000 5 H 2.130345 3.101632 2.490337 1.090352 0.000000 6 C 2.438517 2.755146 3.427596 1.439639 2.165025 7 C 2.855323 2.661027 3.925850 2.438514 3.387786 8 H 3.925836 3.686829 4.988463 3.427595 4.280691 9 H 3.387781 3.826776 4.280677 2.165023 2.430096 10 H 2.661025 2.067417 3.686842 2.755131 3.826761 11 C 2.969667 2.878291 3.709647 3.097346 3.919333 12 H 3.594125 3.710484 4.354136 3.325201 3.966719 13 H 3.594547 3.176806 4.375493 3.861378 4.797644 14 C 2.228451 2.344177 2.651415 2.765976 3.475823 15 H 2.400659 2.215938 2.576699 3.361728 4.113961 16 H 2.404510 2.932820 2.547744 2.731012 3.108089 6 7 8 9 10 6 C 0.000000 7 C 1.354885 0.000000 8 H 2.137015 1.081002 0.000000 9 H 1.090353 2.130343 2.490351 0.000000 10 H 2.148126 1.085317 1.810943 3.101636 0.000000 11 C 2.766077 2.228652 2.651645 3.475948 2.344261 12 H 2.731088 2.404546 2.547756 3.108211 2.932744 13 H 3.361791 2.400827 2.577011 4.114107 2.215912 14 C 3.097362 2.969869 3.709849 3.919300 2.878518 15 H 3.861490 3.594891 4.375851 4.797698 3.177230 16 H 3.325140 3.594236 4.354210 3.966552 3.710664 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082738 1.817543 0.000000 14 C 1.349437 2.132208 2.134347 0.000000 15 H 2.134345 3.093441 2.507050 1.082743 0.000000 16 H 2.132203 2.499326 3.093449 1.083337 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352756 3.7317926 2.3908866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4982809232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106584000306 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017286414 -0.007013658 0.006929339 2 1 -0.000504644 -0.000055939 -0.000664000 3 1 0.001225823 -0.000539706 0.000697635 4 6 0.000417810 -0.003233258 0.000644931 5 1 -0.000229800 0.000234624 -0.000448399 6 6 0.000422310 0.003232552 0.000646761 7 6 0.017285168 0.006990695 0.006923135 8 1 0.001226290 0.000538207 0.000697259 9 1 -0.000229737 -0.000234199 -0.000447803 10 1 -0.000505210 0.000056589 -0.000664186 11 6 -0.018578202 -0.002833437 -0.007352791 12 1 0.000179059 0.000094436 0.000199947 13 1 0.000204941 0.000098992 -0.000002094 14 6 -0.018583831 0.002857738 -0.007357611 15 1 0.000206118 -0.000099111 -0.000001524 16 1 0.000177492 -0.000094525 0.000199400 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583831 RMS 0.005837088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010760 at pt 45 Maximum DWI gradient std dev = 0.011166639 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420193 -1.434596 0.537138 2 1 0 0.000336 -1.034485 1.454174 3 1 0 0.280143 -2.500796 0.430008 4 6 0 1.231394 -0.723550 -0.275584 5 1 0 1.804858 -1.213690 -1.063132 6 6 0 1.232285 0.722080 -0.275660 7 6 0 0.422027 1.434212 0.537044 8 1 0 0.283264 2.500568 0.429812 9 1 0 1.806312 1.211426 -1.063293 10 1 0 0.001682 1.034698 1.454115 11 6 0 -1.551903 0.672849 -0.277203 12 1 0 -1.297029 1.251938 -1.156354 13 1 0 -1.988589 1.256125 0.523413 14 6 0 -1.552642 -0.671114 -0.277272 15 1 0 -1.990063 -1.253986 0.523242 16 1 0 -1.298409 -1.250386 -1.156491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085046 0.000000 3 H 1.080682 1.810325 0.000000 4 C 1.350611 2.145751 2.135730 0.000000 5 H 2.127666 3.102458 2.492161 1.090565 0.000000 6 C 2.443641 2.756001 3.433871 1.445630 2.166831 7 C 2.868808 2.667098 3.939019 2.443639 3.388830 8 H 3.939007 3.691336 5.001365 3.433870 4.282504 9 H 3.388825 3.826658 4.282492 2.166829 2.425117 10 H 2.667097 2.069183 3.691348 2.755990 3.826647 11 C 2.998939 2.884805 3.732099 3.113948 3.929957 12 H 3.610295 3.704827 4.368871 3.327346 3.963548 13 H 3.611426 3.173174 4.389798 3.863392 4.796598 14 C 2.266770 2.354078 2.684601 2.784530 3.490669 15 H 2.417054 2.208281 2.591730 3.361141 4.113349 16 H 2.419898 2.923855 2.563656 2.730102 3.104888 6 7 8 9 10 6 C 0.000000 7 C 1.350606 0.000000 8 H 2.135732 1.080680 0.000000 9 H 1.090566 2.127665 2.492173 0.000000 10 H 2.145748 1.085043 1.810320 3.102461 0.000000 11 C 2.784623 2.266951 2.684820 3.490789 2.354149 12 H 2.730165 2.419912 2.563654 3.105000 2.923763 13 H 3.361213 2.417224 2.592048 4.113504 2.208261 14 C 3.113970 2.999137 3.732302 3.929931 2.885033 15 H 3.863497 3.611755 4.390150 4.796646 3.173586 16 H 3.327296 3.610405 4.368947 3.963395 3.705011 11 12 13 14 15 11 C 0.000000 12 H 1.083149 0.000000 13 H 1.082539 1.816560 0.000000 14 C 1.343963 2.129848 2.131993 0.000000 15 H 2.131992 3.095318 2.510111 1.082543 0.000000 16 H 2.129845 2.502325 3.095323 1.083151 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079248 3.6792853 2.3652309 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2280180341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103401632747 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017518367 -0.007298597 0.007299501 2 1 -0.000293848 -0.000180833 -0.000528521 3 1 0.001538049 -0.000616611 0.000828082 4 6 0.000805997 -0.002655912 0.000422860 5 1 -0.000155159 0.000227879 -0.000408128 6 6 0.000809366 0.002654758 0.000424389 7 6 0.017518183 0.007275562 0.007293617 8 1 0.001538644 0.000614746 0.000827746 9 1 -0.000155130 -0.000227543 -0.000407586 10 1 -0.000294134 0.000181210 -0.000528670 11 6 -0.019257097 -0.002077036 -0.007592604 12 1 -0.000077577 0.000087460 0.000088326 13 1 -0.000077616 0.000093558 -0.000105261 14 6 -0.019262361 0.002101949 -0.007596660 15 1 -0.000077014 -0.000093353 -0.000105015 16 1 -0.000078671 -0.000087236 0.000087923 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262361 RMS 0.005979879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006171 at pt 34 Maximum DWI gradient std dev = 0.007660538 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436616 -1.441386 0.543903 2 1 0 -0.002284 -1.036799 1.449657 3 1 0 0.298642 -2.507855 0.439652 4 6 0 1.232209 -0.725911 -0.275187 5 1 0 1.803579 -1.211296 -1.067513 6 6 0 1.233103 0.724440 -0.275262 7 6 0 0.438450 1.440980 0.543804 8 1 0 0.301769 2.507604 0.439452 9 1 0 1.805033 1.209035 -1.067668 10 1 0 -0.000940 1.037016 1.449596 11 6 0 -1.570010 0.670914 -0.284320 12 1 0 -1.298938 1.253190 -1.156264 13 1 0 -1.990919 1.257421 0.522092 14 6 0 -1.570754 -0.669155 -0.284393 15 1 0 -1.992388 -1.255279 0.521924 16 1 0 -1.300329 -1.251634 -1.156405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084764 0.000000 3 H 1.080399 1.809606 0.000000 4 C 1.347509 2.143761 2.134917 0.000000 5 H 2.125604 3.102859 2.493482 1.090799 0.000000 6 C 2.448719 2.757443 3.439775 1.450351 2.167989 7 C 2.882366 2.674734 3.952682 2.448717 3.390352 8 H 3.952672 3.698075 5.015461 3.439775 4.284460 9 H 3.390348 3.827152 4.284449 2.167987 2.420331 10 H 2.674735 2.073815 3.698087 2.757434 3.827144 11 C 3.028913 2.894949 3.757735 3.131076 3.941727 12 H 3.628148 3.703537 4.386875 3.331643 3.963228 13 H 3.630008 3.174664 4.407516 3.867534 4.797877 14 C 2.304767 2.366895 2.720240 2.803553 3.506183 15 H 2.436222 2.206567 2.612381 3.363576 4.115533 16 H 2.438039 2.919355 2.584995 2.732523 3.105442 6 7 8 9 10 6 C 0.000000 7 C 1.347506 0.000000 8 H 2.134918 1.080398 0.000000 9 H 1.090800 2.125604 2.493491 0.000000 10 H 2.143758 1.084762 1.809601 3.102861 0.000000 11 C 2.803639 2.304930 2.720448 3.506298 2.366955 12 H 2.732577 2.438035 2.584982 3.105549 2.919253 13 H 3.363653 2.436390 2.612701 4.115693 2.206549 14 C 3.131103 3.029106 3.757938 3.941707 2.895177 15 H 3.867633 3.630326 4.407863 4.797922 3.175068 16 H 3.331600 3.628254 4.386952 3.963084 3.703724 11 12 13 14 15 11 C 0.000000 12 H 1.082964 0.000000 13 H 1.082338 1.815416 0.000000 14 C 1.340069 2.128251 2.130412 0.000000 15 H 2.130411 3.096709 2.512701 1.082342 0.000000 16 H 2.128250 2.504824 3.096712 1.082966 1.815419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797742 3.6249916 2.3386994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9310808454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100221455192 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016866857 -0.007054169 0.007169928 2 1 -0.000087894 -0.000289096 -0.000377984 3 1 0.001750372 -0.000640092 0.000895808 4 6 0.001062770 -0.002059203 0.000276218 5 1 -0.000082490 0.000211629 -0.000345875 6 6 0.001065138 0.002057756 0.000277475 7 6 0.016867441 0.007032206 0.007164626 8 1 0.001750983 0.000637965 0.000895486 9 1 -0.000082479 -0.000211389 -0.000345399 10 1 -0.000087995 0.000289201 -0.000378139 11 6 -0.018868459 -0.001436097 -0.007403283 12 1 -0.000309313 0.000074613 -0.000014387 13 1 -0.000330958 0.000082096 -0.000196588 14 6 -0.018873179 0.001460302 -0.007406670 15 1 -0.000330654 -0.000081620 -0.000196503 16 1 -0.000310139 -0.000074100 -0.000014713 ------------------------------------------------------------------- Cartesian Forces: Max 0.018873179 RMS 0.005805526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001521924 Current lowest Hessian eigenvalue = 0.0000210460 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003509 at pt 34 Maximum DWI gradient std dev = 0.005493827 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452776 -1.448059 0.550695 2 1 0 -0.002715 -1.040381 1.446469 3 1 0 0.319780 -2.515280 0.450167 4 6 0 1.233283 -0.727772 -0.274909 5 1 0 1.803016 -1.208994 -1.071289 6 6 0 1.234179 0.726299 -0.274983 7 6 0 0.454610 1.447632 0.550591 8 1 0 0.322914 2.515003 0.449963 9 1 0 1.804470 1.206736 -1.071439 10 1 0 -0.001372 1.040598 1.446406 11 6 0 -1.588141 0.669527 -0.291408 12 1 0 -1.303380 1.254233 -1.157124 13 1 0 -1.995921 1.258526 0.519659 14 6 0 -1.588889 -0.667745 -0.291484 15 1 0 -1.997388 -1.256377 0.519491 16 1 0 -1.304779 -1.252670 -1.157269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084474 0.000000 3 H 1.080164 1.808852 0.000000 4 C 1.345224 2.142092 2.134340 0.000000 5 H 2.123943 3.102934 2.494233 1.091050 0.000000 6 C 2.453603 2.759432 3.445258 1.454072 2.168649 7 C 2.895691 2.683645 3.966476 2.453602 3.392102 8 H 3.966468 3.706726 5.030284 3.445258 4.286381 9 H 3.392098 3.828225 4.286372 2.168648 2.415730 10 H 2.683647 2.080980 3.706737 2.759426 3.828220 11 C 3.059191 2.908192 3.785907 3.148516 3.954365 12 H 3.647343 3.706168 4.407637 3.337859 3.965419 13 H 3.650024 3.180695 4.428195 3.873561 4.801217 14 C 2.342338 2.382286 2.757979 2.822859 3.522224 15 H 2.457848 2.210128 2.637974 3.368639 4.120181 16 H 2.458519 2.918885 2.610982 2.737853 3.109291 6 7 8 9 10 6 C 0.000000 7 C 1.345221 0.000000 8 H 2.134341 1.080163 0.000000 9 H 1.091051 2.123943 2.494240 0.000000 10 H 2.142090 1.084472 1.808848 3.102935 0.000000 11 C 2.822939 2.342486 2.758178 3.522336 2.382337 12 H 2.737899 2.458500 2.610958 3.109393 2.918773 13 H 3.368719 2.458011 2.638293 4.120345 2.210108 14 C 3.148547 3.059379 3.786109 3.954351 2.908421 15 H 3.873657 3.650332 4.428538 4.801261 3.181092 16 H 3.337822 3.647446 4.407714 3.965284 3.706356 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.082143 1.814176 0.000000 14 C 1.337273 2.127170 2.129354 0.000000 15 H 2.129354 3.097717 2.514903 1.082146 0.000000 16 H 2.127170 2.506904 3.097720 1.082792 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516910 3.5697366 2.3117299 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6160419019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971610300859E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015790387 -0.006516268 0.006753527 2 1 0.000077651 -0.000367037 -0.000242632 3 1 0.001863545 -0.000622251 0.000909595 4 6 0.001209248 -0.001551488 0.000205563 5 1 -0.000023244 0.000192266 -0.000281523 6 6 0.001210857 0.001549879 0.000206556 7 6 0.015791464 0.006495905 0.006748927 8 1 0.001864111 0.000619982 0.000909283 9 1 -0.000023248 -0.000192113 -0.000281117 10 1 0.000077680 0.000366921 -0.000242800 11 6 -0.017908514 -0.000974264 -0.006983565 12 1 -0.000484110 0.000061025 -0.000094884 13 1 -0.000524343 0.000069627 -0.000262714 14 6 -0.017912528 0.000997069 -0.006986334 15 1 -0.000524197 -0.000068946 -0.000262714 16 1 -0.000484760 -0.000060306 -0.000095168 ------------------------------------------------------------------- Cartesian Forces: Max 0.017912528 RMS 0.005467022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004119663 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56716 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468697 -1.454519 0.557430 2 1 0 -0.001322 -1.045023 1.444467 3 1 0 0.343114 -2.522852 0.461268 4 6 0 1.234559 -0.729242 -0.274680 5 1 0 1.803048 -1.206773 -1.074524 6 6 0 1.235457 0.727768 -0.274753 7 6 0 0.470533 1.454072 0.557321 8 1 0 0.346255 2.522548 0.461061 9 1 0 1.804502 1.204516 -1.074669 10 1 0 0.000022 1.045238 1.444402 11 6 0 -1.606254 0.668515 -0.298440 12 1 0 -1.309948 1.255104 -1.158794 13 1 0 -2.003220 1.259473 0.516312 14 6 0 -1.607005 -0.666710 -0.298518 15 1 0 -2.004686 -1.257315 0.516144 16 1 0 -1.311355 -1.253531 -1.158941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084177 0.000000 3 H 1.079979 1.808119 0.000000 4 C 1.343495 2.140697 2.133854 0.000000 5 H 2.122533 3.102778 2.494420 1.091314 0.000000 6 C 2.458215 2.761906 3.450295 1.457010 2.168927 7 C 2.908591 2.693539 3.980124 2.458215 3.393908 8 H 3.980118 3.716916 5.045401 3.450295 4.288135 9 H 3.393904 3.829814 4.288127 2.168925 2.411289 10 H 2.693541 2.090262 3.716925 2.761902 3.829810 11 C 3.089532 2.923995 3.816021 3.166150 3.967663 12 H 3.667569 3.712150 4.430595 3.345714 3.969721 13 H 3.671214 3.190575 4.451325 3.881220 4.806330 14 C 2.379460 2.399862 2.797410 2.842352 3.538689 15 H 2.481576 2.218179 2.667726 3.375940 4.126938 16 H 2.480909 2.921882 2.640743 2.745629 3.115898 6 7 8 9 10 6 C 0.000000 7 C 1.343493 0.000000 8 H 2.133854 1.079978 0.000000 9 H 1.091315 2.122533 2.494425 0.000000 10 H 2.140695 1.084175 1.808115 3.102778 0.000000 11 C 2.842427 2.379594 2.797601 3.538797 2.399904 12 H 2.745669 2.480877 2.640710 3.115997 2.921762 13 H 3.376021 2.481734 2.668042 4.127104 2.218158 14 C 3.166184 3.089715 3.816222 3.967654 2.924222 15 H 3.881314 3.671515 4.451665 4.806372 3.190967 16 H 3.345682 3.667669 4.430672 3.969593 3.712337 11 12 13 14 15 11 C 0.000000 12 H 1.082633 0.000000 13 H 1.081958 1.812905 0.000000 14 C 1.335226 2.126426 2.128642 0.000000 15 H 2.128642 3.098440 2.516788 1.081960 0.000000 16 H 2.126427 2.508636 3.098442 1.082634 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242537 3.5140946 2.2846177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2895620803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942824503190E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014529867 -0.005844794 0.006197084 2 1 0.000196577 -0.000413070 -0.000133376 3 1 0.001889836 -0.000576001 0.000882361 4 6 0.001285151 -0.001150214 0.000186078 5 1 0.000020219 0.000172640 -0.000224296 6 6 0.001286204 0.001148531 0.000186840 7 6 0.014531229 0.005826230 0.006193194 8 1 0.001890329 0.000573693 0.000882067 9 1 0.000020206 -0.000172559 -0.000223959 10 1 0.000196700 0.000412802 -0.000133558 11 6 -0.016668315 -0.000659421 -0.006451426 12 1 -0.000598105 0.000048574 -0.000150973 13 1 -0.000654881 0.000057827 -0.000302559 14 6 -0.016671573 0.000680499 -0.006453651 15 1 -0.000654813 -0.000057010 -0.000302603 16 1 -0.000598631 -0.000047727 -0.000151223 ------------------------------------------------------------------- Cartesian Forces: Max 0.016671573 RMS 0.005051590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252861 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82844 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484411 -1.460713 0.564063 2 1 0 0.001569 -1.050512 1.443487 3 1 0 0.368183 -2.530386 0.472703 4 6 0 1.236015 -0.730406 -0.274452 5 1 0 1.803564 -1.204620 -1.077303 6 6 0 1.236914 0.728931 -0.274524 7 6 0 0.486248 1.460245 0.563951 8 1 0 0.371330 2.530051 0.472491 9 1 0 1.805018 1.202364 -1.077444 10 1 0 0.002915 1.050723 1.443419 11 6 0 -1.624340 0.667761 -0.305404 12 1 0 -1.318252 1.255833 -1.161133 13 1 0 -2.012464 1.260287 0.512237 14 6 0 -1.625095 -0.665933 -0.305485 15 1 0 -2.013929 -1.258118 0.512068 16 1 0 -1.319666 -1.254248 -1.161284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083876 0.000000 3 H 1.079842 1.807445 0.000000 4 C 1.342149 2.139542 2.133378 0.000000 5 H 2.121281 3.102470 2.494092 1.091586 0.000000 6 C 2.462524 2.764788 3.454879 1.459337 2.168909 7 C 2.920959 2.704145 3.993421 2.462524 3.395666 8 H 3.993416 3.728269 5.060439 3.454879 4.289631 9 H 3.395663 3.831836 4.289624 2.168908 2.406985 10 H 2.704147 2.101235 3.728277 2.764786 3.831834 11 C 3.119808 2.941880 3.847563 3.183938 3.981478 12 H 3.688565 3.720913 4.455214 3.354941 3.975751 13 H 3.693360 3.203646 4.476410 3.890290 4.812949 14 C 2.416154 2.419264 2.838119 2.862005 3.555501 15 H 2.507080 2.229994 2.700865 3.385149 4.135483 16 H 2.504824 2.927797 2.673439 2.755428 3.124753 6 7 8 9 10 6 C 0.000000 7 C 1.342148 0.000000 8 H 2.133378 1.079841 0.000000 9 H 1.091587 2.121281 2.494096 0.000000 10 H 2.139540 1.083875 1.807441 3.102470 0.000000 11 C 2.862074 2.416277 2.838300 3.555607 2.419298 12 H 2.755462 2.504779 2.673397 3.124848 2.927669 13 H 3.385231 2.507233 2.701176 4.135651 2.229971 14 C 3.183975 3.119987 3.847762 3.981473 2.942106 15 H 3.890382 3.693654 4.476746 4.812990 3.204032 16 H 3.354912 3.688662 4.455290 3.975628 3.721100 11 12 13 14 15 11 C 0.000000 12 H 1.082493 0.000000 13 H 1.081788 1.811661 0.000000 14 C 1.333694 2.125904 2.128156 0.000000 15 H 2.128156 3.098954 2.518405 1.081789 0.000000 16 H 2.125905 2.510081 3.098955 1.082493 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978143 3.4584275 2.2575427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9563923409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916169443732E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013213371 -0.005135530 0.005589397 2 1 0.000275275 -0.000431066 -0.000050692 3 1 0.001846105 -0.000512724 0.000826964 4 6 0.001322054 -0.000844205 0.000195175 5 1 0.000049407 0.000153812 -0.000177203 6 6 0.001322725 0.000842499 0.000195734 7 6 0.013214868 0.005118794 0.005586162 8 1 0.001846514 0.000510468 0.000826695 9 1 0.000049383 -0.000153787 -0.000176929 10 1 0.000275457 0.000430695 -0.000050875 11 6 -0.015314716 -0.000447770 -0.005875311 12 1 -0.000659890 0.000037822 -0.000185449 13 1 -0.000731508 0.000047096 -0.000320433 14 6 -0.015317256 0.000467016 -0.005877073 15 1 -0.000731475 -0.000046205 -0.000320490 16 1 -0.000660315 -0.000036916 -0.000185673 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317256 RMS 0.004608542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727544 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08973 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499946 -1.466611 0.570576 2 1 0 0.005704 -1.056642 1.443379 3 1 0 0.394531 -2.537728 0.484258 4 6 0 1.237651 -0.731331 -0.274195 5 1 0 1.804465 -1.202527 -1.079713 6 6 0 1.238550 0.729853 -0.274266 7 6 0 0.501785 1.466124 0.570460 8 1 0 0.397684 2.537361 0.484043 9 1 0 1.805918 1.200270 -1.079850 10 1 0 0.007053 1.056847 1.443309 11 6 0 -1.642417 0.667186 -0.312298 12 1 0 -1.327960 1.256441 -1.164015 13 1 0 -2.023359 1.260986 0.507588 14 6 0 -1.643174 -0.665336 -0.312381 15 1 0 -2.024824 -1.258803 0.507419 16 1 0 -1.329380 -1.254843 -1.164168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 H 1.079747 1.806852 0.000000 4 C 1.341075 2.138593 2.132878 0.000000 5 H 2.120133 3.102067 2.493327 1.091863 0.000000 6 C 2.466526 2.767992 3.459019 1.461184 2.168663 7 C 2.932736 2.715222 4.006216 2.466526 3.397315 8 H 4.006212 3.740432 5.075089 3.459019 4.290819 9 H 3.397312 3.834203 4.290813 2.168661 2.402798 10 H 2.715225 2.113489 3.740439 2.767991 3.834202 11 C 3.149965 2.961468 3.880094 3.201889 3.995716 12 H 3.710130 3.731959 4.481015 3.365320 3.983179 13 H 3.716291 3.219348 4.502995 3.900602 4.820857 14 C 2.452473 2.440208 2.879710 2.881834 3.572617 15 H 2.534095 2.244981 2.736689 3.396011 4.145553 16 H 2.529944 2.936160 2.708315 2.766905 3.135419 6 7 8 9 10 6 C 0.000000 7 C 1.341074 0.000000 8 H 2.132879 1.079747 0.000000 9 H 1.091863 2.120133 2.493330 0.000000 10 H 2.138592 1.083574 1.806850 3.102067 0.000000 11 C 2.881900 2.452584 2.879883 3.572721 2.440235 12 H 2.766934 2.529889 2.708264 3.135511 2.936024 13 H 3.396094 2.534244 2.736995 4.145722 2.244955 14 C 3.201928 3.150140 3.880291 3.995714 2.961691 15 H 3.900692 3.716579 4.503327 4.820898 3.219729 16 H 3.365295 3.710224 4.481089 3.983062 3.732145 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 H 1.081633 1.810486 0.000000 14 C 1.332522 2.125528 2.127817 0.000000 15 H 2.127817 3.099317 2.519789 1.081634 0.000000 16 H 2.125528 2.511285 3.099318 1.082371 1.810487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725767 3.4029434 2.2306047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6197628697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891777353657E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011909271 -0.004440804 0.004979986 2 1 0.000323560 -0.000426607 0.000009428 3 1 0.001749738 -0.000441438 0.000754254 4 6 0.001340121 -0.000615708 0.000217529 5 1 0.000067087 0.000136060 -0.000140172 6 6 0.001340529 0.000614001 0.000217922 7 6 0.011910788 0.004425837 0.004977327 8 1 0.001750063 0.000439300 0.000754016 9 1 0.000067056 -0.000136075 -0.000139954 10 1 0.000323779 0.000426177 0.000009250 11 6 -0.013942015 -0.000304984 -0.005294322 12 1 -0.000681550 0.000028858 -0.000202734 13 1 -0.000766320 0.000037533 -0.000321919 14 6 -0.013943921 0.000322399 -0.005295703 15 1 -0.000766297 -0.000036610 -0.000321978 16 1 -0.000681891 -0.000027941 -0.000202930 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943921 RMS 0.004165369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442585 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35103 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515330 -1.472197 0.576962 2 1 0 0.010914 -1.063223 1.444025 3 1 0 0.421728 -2.544753 0.495758 4 6 0 1.239484 -0.732067 -0.273887 5 1 0 1.805669 -1.200488 -1.081839 6 6 0 1.240384 0.730586 -0.273958 7 6 0 0.517172 1.471691 0.576842 8 1 0 0.424887 2.544353 0.495539 9 1 0 1.807122 1.198231 -1.081972 10 1 0 0.012266 1.063422 1.443952 11 6 0 -1.660513 0.666740 -0.319124 12 1 0 -1.338804 1.256950 -1.167331 13 1 0 -2.035680 1.261579 0.502488 14 6 0 -1.661272 -0.664867 -0.319208 15 1 0 -2.037144 -1.259382 0.502317 16 1 0 -1.340229 -1.255337 -1.167486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083279 0.000000 3 H 1.079690 1.806352 0.000000 4 C 1.340200 2.137819 2.132348 0.000000 5 H 2.119061 3.101608 2.492218 1.092140 0.000000 6 C 2.470227 2.771428 3.462731 1.462653 2.168241 7 C 2.943889 2.726554 4.018396 2.470228 3.398822 8 H 4.018393 3.753079 5.089106 3.462731 4.291680 9 H 3.398820 3.836822 4.291675 2.168240 2.398720 10 H 2.726557 2.126646 3.753086 2.771428 3.836822 11 C 3.179987 2.982471 3.913240 3.220045 4.010323 12 H 3.732106 3.744879 4.507581 3.376685 3.991745 13 H 3.739884 3.237243 4.530680 3.912043 4.829889 14 C 2.488473 2.462495 2.921819 2.901888 3.590010 15 H 2.562419 2.262705 2.774577 3.408350 4.156950 16 H 2.556018 2.946605 2.744716 2.779793 3.147542 6 7 8 9 10 6 C 0.000000 7 C 1.340199 0.000000 8 H 2.132348 1.079689 0.000000 9 H 1.092140 2.119060 2.492219 0.000000 10 H 2.137818 1.083279 1.806350 3.101608 0.000000 11 C 2.901950 2.488576 2.921985 3.590113 2.462515 12 H 2.779817 2.555954 2.744658 3.147632 2.946462 13 H 3.408433 2.562563 2.774878 4.157120 2.262676 14 C 3.220085 3.180158 3.913434 4.010324 2.982691 15 H 3.912131 3.740167 4.531009 4.829930 3.237619 16 H 3.376662 3.732198 4.507652 3.991632 3.745063 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.081494 1.809406 0.000000 14 C 1.331608 2.125248 2.127572 0.000000 15 H 2.127572 3.099569 2.520962 1.081495 0.000000 16 H 2.125249 2.512288 3.099570 1.082266 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486576 3.3477471 2.2038524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2818027045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869670145255E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010653714 -0.003786374 0.004394890 2 1 0.000350492 -0.000405324 0.000052051 3 1 0.001616613 -0.000368860 0.000672579 4 6 0.001350692 -0.000447489 0.000243720 5 1 0.000076087 0.000119357 -0.000111838 6 6 0.001350927 0.000445791 0.000243978 7 6 0.010655167 0.003773077 0.004392722 8 1 0.001616860 0.000366886 0.000672374 9 1 0.000076048 -0.000119399 -0.000111669 10 1 0.000350727 0.000404863 0.000051885 11 6 -0.012602751 -0.000207700 -0.004730375 12 1 -0.000674538 0.000021583 -0.000207165 13 1 -0.000770564 0.000029193 -0.000312156 14 6 -0.012604129 0.000223358 -0.004731451 15 1 -0.000770538 -0.000028273 -0.000312210 16 1 -0.000674807 -0.000020688 -0.000207335 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604129 RMS 0.003737098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61234 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530584 -1.477458 0.583219 2 1 0 0.017098 -1.070078 1.445337 3 1 0 0.449368 -2.551364 0.507058 4 6 0 1.241546 -0.732653 -0.273514 5 1 0 1.807110 -1.198507 -1.083753 6 6 0 1.242446 0.731170 -0.273585 7 6 0 0.532427 1.476933 0.583096 8 1 0 0.452531 2.550930 0.506836 9 1 0 1.808562 1.196249 -1.083884 10 1 0 0.018455 1.070269 1.445262 11 6 0 -1.678660 0.666389 -0.325884 12 1 0 -1.350580 1.257375 -1.170989 13 1 0 -2.049259 1.262076 0.497025 14 6 0 -1.679421 -0.664494 -0.325969 15 1 0 -2.050723 -1.259863 0.496854 16 1 0 -1.352009 -1.255747 -1.171147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082993 0.000000 3 H 1.079662 1.805944 0.000000 4 C 1.339475 2.137189 2.131795 0.000000 5 H 2.118048 3.101118 2.490857 1.092415 0.000000 6 C 2.473640 2.775007 3.466036 1.463823 2.167688 7 C 2.954391 2.737935 4.029870 2.473641 3.400174 8 H 4.029868 3.765912 5.102295 3.466036 4.292218 9 H 3.400172 3.839602 4.292215 2.167687 2.394756 10 H 2.737938 2.140347 3.765918 2.775007 3.839603 11 C 3.209876 3.004686 3.946674 3.238466 4.025271 12 H 3.754375 3.759354 4.534550 3.388921 4.001246 13 H 3.764048 3.257003 4.559118 3.924547 4.839929 14 C 2.524213 2.486002 2.964111 2.922233 3.607674 15 H 2.591901 2.282876 2.813989 3.422053 4.169528 16 H 2.582849 2.958871 2.782077 2.793903 3.160846 6 7 8 9 10 6 C 0.000000 7 C 1.339474 0.000000 8 H 2.131795 1.079662 0.000000 9 H 1.092416 2.118048 2.490858 0.000000 10 H 2.137188 1.082992 1.805942 3.101118 0.000000 11 C 2.922292 2.524308 2.964269 3.607775 2.486016 12 H 2.793923 2.582776 2.782011 3.160934 2.958721 13 H 3.422137 2.592040 2.814284 4.169699 2.282845 14 C 3.238507 3.210044 3.946865 4.025274 3.004903 15 H 3.924633 3.764326 4.559443 4.839969 3.257374 16 H 3.388901 3.754464 4.534620 4.001138 3.759536 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081372 1.808437 0.000000 14 C 1.330884 2.125036 2.127386 0.000000 15 H 2.127387 3.099740 2.521939 1.081373 0.000000 16 H 2.125036 2.513122 3.099740 1.082176 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261296 3.2928785 2.1773050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9438942657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849799826818E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009465403 -0.003183149 0.003846983 2 1 0.000362904 -0.000372152 0.000081745 3 1 0.001460386 -0.000299651 0.000588017 4 6 0.001359043 -0.000324967 0.000268210 5 1 0.000078957 0.000103584 -0.000090535 6 6 0.001359162 0.000323278 0.000268364 7 6 0.009466732 0.003171405 0.003845228 8 1 0.001460565 0.000297870 0.000587844 9 1 0.000078914 -0.000103642 -0.000090407 10 1 0.000363139 0.000371679 0.000081595 11 6 -0.011325610 -0.000140741 -0.004195359 12 1 -0.000648140 0.000015831 -0.000202449 13 1 -0.000753290 0.000022110 -0.000295202 14 6 -0.011326563 0.000154742 -0.004196193 15 1 -0.000753258 -0.000021216 -0.000295248 16 1 -0.000648346 -0.000014980 -0.000202593 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326563 RMS 0.003331737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87364 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545718 -1.482375 0.589347 2 1 0 0.024215 -1.077036 1.447262 3 1 0 0.477067 -2.557487 0.518037 4 6 0 1.243877 -0.733120 -0.273065 5 1 0 1.808739 -1.196591 -1.085522 6 6 0 1.244777 0.731635 -0.273135 7 6 0 0.547563 1.481831 0.589222 8 1 0 0.480235 2.557019 0.517811 9 1 0 1.810190 1.194331 -1.085651 10 1 0 0.025576 1.077217 1.447184 11 6 0 -1.696897 0.666110 -0.332581 12 1 0 -1.363130 1.257731 -1.174912 13 1 0 -2.063976 1.262483 0.491267 14 6 0 -1.697659 -0.664192 -0.332668 15 1 0 -2.065440 -1.260253 0.491095 16 1 0 -1.364562 -1.256086 -1.175073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082720 0.000000 3 H 1.079658 1.805622 0.000000 4 C 1.338866 2.136674 2.131232 0.000000 5 H 2.117093 3.100615 2.489335 1.092685 0.000000 6 C 2.476772 2.778637 3.468955 1.464755 2.167044 7 C 2.964207 2.749168 4.040560 2.476773 3.401364 8 H 4.040559 3.778649 5.114507 3.468956 4.292457 9 H 3.401362 3.842455 4.292454 2.167043 2.390922 10 H 2.749171 2.154253 3.778654 2.778639 3.842456 11 C 3.239640 3.027974 3.980107 3.257229 4.040551 12 H 3.776836 3.775137 4.561610 3.401955 4.011537 13 H 3.788717 3.278387 4.588005 3.938087 4.850900 14 C 2.559742 2.510666 3.006277 2.942947 3.625612 15 H 2.622429 2.305316 2.854450 3.437060 4.183184 16 H 2.610279 2.972777 2.819905 2.809104 3.175122 6 7 8 9 10 6 C 0.000000 7 C 1.338866 0.000000 8 H 2.131232 1.079658 0.000000 9 H 1.092685 2.117092 2.489335 0.000000 10 H 2.136674 1.082720 1.805620 3.100615 0.000000 11 C 2.943004 2.559829 3.006428 3.625712 2.510675 12 H 2.809120 2.610199 2.819833 3.175208 2.972621 13 H 3.437144 2.622566 2.854740 4.183357 2.305283 14 C 3.257270 3.239803 3.980294 4.040556 3.028188 15 H 3.938172 3.788989 4.588326 4.850939 3.278752 16 H 3.401937 3.776924 4.561678 4.011432 3.775317 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081265 1.807585 0.000000 14 C 1.330302 2.124870 2.127237 0.000000 15 H 2.127237 3.099848 2.522736 1.081266 0.000000 16 H 2.124871 2.513817 3.099848 1.082099 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050479 3.2383395 2.1509666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6069478600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832073213020E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008353659 -0.002634666 0.003342166 2 1 0.000365345 -0.000331182 0.000101951 3 1 0.001292357 -0.000236801 0.000504902 4 6 0.001366769 -0.000236268 0.000287656 5 1 0.000077720 0.000088646 -0.000074590 6 6 0.001366812 0.000234584 0.000287730 7 6 0.008354819 0.002624354 0.003340750 8 1 0.001292476 0.000235227 0.000504758 9 1 0.000077674 -0.000088713 -0.000074496 10 1 0.000365567 0.000330710 0.000101819 11 6 -0.010125568 -0.000094296 -0.003695411 12 1 -0.000609351 0.000011387 -0.000191506 13 1 -0.000721313 0.000016275 -0.000274004 14 6 -0.010126189 0.000106760 -0.003696056 15 1 -0.000721275 -0.000015424 -0.000274043 16 1 -0.000609503 -0.000010594 -0.000191626 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126189 RMS 0.002953381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372421 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13495 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560738 -1.486928 0.595348 2 1 0 0.032257 -1.083928 1.449765 3 1 0 0.504468 -2.563063 0.528594 4 6 0 1.246526 -0.733494 -0.272532 5 1 0 1.810517 -1.194755 -1.087200 6 6 0 1.247426 0.732005 -0.272603 7 6 0 0.562585 1.486366 0.595221 8 1 0 0.507639 2.562563 0.528365 9 1 0 1.811967 1.192493 -1.087327 10 1 0 0.033623 1.084099 1.449685 11 6 0 -1.715260 0.665885 -0.339218 12 1 0 -1.376336 1.258029 -1.179035 13 1 0 -2.079748 1.262809 0.485262 14 6 0 -1.716023 -0.663945 -0.339306 15 1 0 -2.081210 -1.260560 0.485089 16 1 0 -1.377771 -1.256367 -1.179198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805376 0.000000 4 C 1.338352 2.136250 2.130675 0.000000 5 H 2.116195 3.100110 2.487734 1.092946 0.000000 6 C 2.479626 2.782230 3.471510 1.465499 2.166343 7 C 2.973294 2.760055 4.050394 2.479626 3.402393 8 H 4.050393 3.791024 5.125627 3.471510 4.292433 9 H 3.402392 3.845296 4.292430 2.166343 2.387248 10 H 2.760058 2.168028 3.791029 2.782231 3.845297 11 C 3.269279 3.052233 4.013278 3.276413 4.056175 12 H 3.799405 3.792030 4.588482 3.415745 4.022513 13 H 3.813835 3.301213 4.617072 3.952667 4.862758 14 C 2.595095 2.536463 3.048029 2.964117 3.643842 15 H 2.653919 2.329923 2.895538 3.453349 4.197852 16 H 2.638180 2.988204 2.857768 2.825310 3.190210 6 7 8 9 10 6 C 0.000000 7 C 1.338351 0.000000 8 H 2.130675 1.079671 0.000000 9 H 1.092946 2.116195 2.487734 0.000000 10 H 2.136250 1.082464 1.805374 3.100110 0.000000 11 C 2.964172 2.595176 3.048174 3.643941 2.536467 12 H 2.825322 2.638093 2.857688 3.190294 2.988043 13 H 3.453433 2.654052 2.895822 4.198026 2.329889 14 C 3.276455 3.269439 4.013462 4.056181 3.052443 15 H 3.952750 3.814103 4.617389 4.862796 3.301573 16 H 3.415728 3.799490 4.588547 4.022410 3.792208 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081174 1.806847 0.000000 14 C 1.329831 2.124739 2.127109 0.000000 15 H 2.127109 3.099911 2.523370 1.081175 0.000000 16 H 2.124739 2.514396 3.099911 1.082033 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854669 3.1841146 2.1248361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2716061301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816367722741E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007322871 -0.002141156 0.002882624 2 1 0.000360542 -0.000285774 0.000114987 3 1 0.001121707 -0.000182010 0.000426312 4 6 0.001372990 -0.000172212 0.000300082 5 1 0.000074036 0.000074507 -0.000062517 6 6 0.001372982 0.000170530 0.000300097 7 6 0.007323834 0.002132155 0.002881488 8 1 0.001121780 0.000180648 0.000426194 9 1 0.000073989 -0.000074578 -0.000062449 10 1 0.000360742 0.000285312 0.000114874 11 6 -0.009009633 -0.000061972 -0.003233339 12 1 -0.000563262 0.000008019 -0.000176568 13 1 -0.000679625 0.000011619 -0.000250624 14 6 -0.009010002 0.000073022 -0.003233837 15 1 -0.000679583 -0.000010819 -0.000250657 16 1 -0.000563369 -0.000007290 -0.000176667 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010002 RMS 0.002603932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39626 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575637 -1.491087 0.601220 2 1 0 0.041232 -1.090588 1.452825 3 1 0 0.531239 -2.568052 0.538649 4 6 0 1.249549 -0.733792 -0.271913 5 1 0 1.812425 -1.193020 -1.088829 6 6 0 1.250449 0.732300 -0.271983 7 6 0 0.577486 1.490506 0.601091 8 1 0 0.534412 2.567520 0.538418 9 1 0 1.813874 1.190757 -1.088954 10 1 0 0.042602 1.090747 1.452742 11 6 0 -1.733781 0.665704 -0.345793 12 1 0 -1.390104 1.258281 -1.183297 13 1 0 -2.096509 1.263062 0.479049 14 6 0 -1.734544 -0.663741 -0.345882 15 1 0 -2.097970 -1.260793 0.478875 16 1 0 -1.391542 -1.256600 -1.183463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082229 0.000000 3 H 1.079695 1.805194 0.000000 4 C 1.337914 2.135897 2.130139 0.000000 5 H 2.115362 3.099617 2.486129 1.093193 0.000000 6 C 2.482197 2.785694 3.473718 1.466092 2.165620 7 C 2.981593 2.770391 4.059302 2.482198 3.403265 8 H 4.059301 3.802778 5.135573 3.473718 4.292192 9 H 3.403264 3.848044 4.292190 2.165620 2.383778 10 H 2.770394 2.181336 3.802782 2.785696 3.848045 11 C 3.298786 3.077379 4.045952 3.296105 4.072166 12 H 3.821997 3.809862 4.614919 3.430269 4.034104 13 H 3.839352 3.325334 4.646078 3.968309 4.875484 14 C 2.630293 2.563382 3.089105 2.985832 3.662390 15 H 2.686294 2.356635 2.936875 3.470922 4.213488 16 H 2.666434 3.005065 2.895283 2.842466 3.205995 6 7 8 9 10 6 C 0.000000 7 C 1.337914 0.000000 8 H 2.130139 1.079695 0.000000 9 H 1.093193 2.115362 2.486129 0.000000 10 H 2.135897 1.082228 1.805193 3.099617 0.000000 11 C 2.985886 2.630369 3.089244 3.662489 2.563382 12 H 2.842476 2.666342 2.895197 3.206077 3.004899 13 H 3.471007 2.686424 2.937154 4.213663 2.356600 14 C 3.296146 3.298943 4.046133 4.072173 3.077585 15 H 3.968390 3.839615 4.646391 4.875521 3.325689 16 H 3.430253 3.822080 4.614982 4.034003 3.810038 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806219 0.000000 14 C 1.329445 2.124634 2.126993 0.000000 15 H 2.126993 3.099939 2.523855 1.081098 0.000000 16 H 2.124635 2.514881 3.099939 1.081977 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674474 3.1301860 2.0989134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9383894028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802541925136E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006374893 -0.001701910 0.002468548 2 1 0.000350001 -0.000238710 0.000122262 3 1 0.000955761 -0.000135936 0.000354434 4 6 0.001375350 -0.000125888 0.000304440 5 1 0.000069255 0.000061216 -0.000053048 6 6 0.001375305 0.000124211 0.000304412 7 6 0.006375649 0.001694103 0.002467641 8 1 0.000955796 0.000134778 0.000354339 9 1 0.000069208 -0.000061287 -0.000053003 10 1 0.000350174 0.000238265 0.000122167 11 6 -0.007980171 -0.000039511 -0.002810049 12 1 -0.000513525 0.000005499 -0.000159320 13 1 -0.000631896 0.000008016 -0.000226481 14 6 -0.007980355 0.000049269 -0.002810435 15 1 -0.000631851 -0.000007275 -0.000226508 16 1 -0.000513595 -0.000004838 -0.000159400 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980355 RMS 0.002284054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65756 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590401 -1.494817 0.606960 2 1 0 0.051143 -1.096847 1.456417 3 1 0 0.557079 -2.572425 0.548147 4 6 0 1.253004 -0.734030 -0.271206 5 1 0 1.814462 -1.191414 -1.090437 6 6 0 1.253903 0.732533 -0.271277 7 6 0 0.592252 1.494218 0.606828 8 1 0 0.560254 2.571861 0.547913 9 1 0 1.815910 1.189149 -1.090561 10 1 0 0.052518 1.096994 1.456331 11 6 0 -1.752490 0.665556 -0.352300 12 1 0 -1.404357 1.258495 -1.187644 13 1 0 -2.114209 1.263250 0.472659 14 6 0 -1.753254 -0.663571 -0.352390 15 1 0 -2.115668 -1.260960 0.472485 16 1 0 -1.405797 -1.256796 -1.187812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082015 0.000000 3 H 1.079726 1.805064 0.000000 4 C 1.337541 2.135600 2.129635 0.000000 5 H 2.114601 3.099146 2.484585 1.093424 0.000000 6 C 2.484477 2.788941 3.475596 1.466564 2.164908 7 C 2.989036 2.779967 4.067219 2.484478 3.403988 8 H 4.067218 3.813658 5.144287 3.475597 4.291791 9 H 3.403987 3.850621 4.291790 2.164907 2.380564 10 H 2.779970 2.193841 3.813662 2.788943 3.850622 11 C 3.328142 3.103323 4.077921 3.316385 4.088562 12 H 3.844527 3.828469 4.640706 3.445516 4.046270 13 H 3.865215 3.350610 4.674813 3.985045 4.889080 14 C 2.665340 2.591401 3.129270 3.008178 3.681295 15 H 2.719482 2.385398 2.978128 3.489797 4.230070 16 H 2.694933 3.023277 2.932118 2.860537 3.222394 6 7 8 9 10 6 C 0.000000 7 C 1.337541 0.000000 8 H 2.129635 1.079726 0.000000 9 H 1.093424 2.114601 2.484585 0.000000 10 H 2.135600 1.082015 1.805063 3.099146 0.000000 11 C 3.008231 2.665412 3.129403 3.681393 2.591397 12 H 2.860544 2.694836 2.932027 3.222476 3.023107 13 H 3.489883 2.719610 2.978402 4.230246 2.385363 14 C 3.316426 3.328295 4.078097 4.088569 3.103525 15 H 3.985124 3.865474 4.675122 4.889116 3.350960 16 H 3.445501 3.844608 4.640766 4.046171 3.828642 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805691 0.000000 14 C 1.329127 2.124550 2.126883 0.000000 15 H 2.126884 3.099943 2.524210 1.081035 0.000000 16 H 2.124551 2.515291 3.099943 1.081930 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510580 3.0765454 2.0732038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6077935841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790443007852E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005510269 -0.001316251 0.002098958 2 1 0.000334546 -0.000192342 0.000124583 3 1 0.000800193 -0.000098458 0.000290733 4 6 0.001370782 -0.000092238 0.000300476 5 1 0.000064438 0.000048895 -0.000045158 6 6 0.001370708 0.000090569 0.000300417 7 6 0.005510822 0.001309523 0.002098242 8 1 0.000800199 0.000097490 0.000290656 9 1 0.000064394 -0.000048965 -0.000045129 10 1 0.000334684 0.000191919 0.000124506 11 6 -0.007036864 -0.000024005 -0.002425370 12 1 -0.000462753 0.000003628 -0.000141027 13 1 -0.000580874 0.000005309 -0.000202551 14 6 -0.007036920 0.000032589 -0.002425671 15 1 -0.000580829 -0.000004630 -0.000202573 16 1 -0.000462795 -0.000003035 -0.000141092 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036920 RMS 0.001993669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520543 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91886 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605006 -1.498083 0.612562 2 1 0 0.061970 -1.102541 1.460503 3 1 0 0.581737 -2.576164 0.557061 4 6 0 1.256945 -0.734219 -0.270416 5 1 0 1.816652 -1.189966 -1.092035 6 6 0 1.257844 0.732718 -0.270487 7 6 0 0.606858 1.497466 0.612428 8 1 0 0.584912 2.575570 0.556824 9 1 0 1.818098 1.187699 -1.092158 10 1 0 0.063349 1.102674 1.460415 11 6 0 -1.771407 0.665436 -0.358730 12 1 0 -1.419028 1.258679 -1.192024 13 1 0 -2.132804 1.263382 0.466121 14 6 0 -1.772171 -0.663428 -0.358821 15 1 0 -2.134261 -1.261071 0.465946 16 1 0 -1.420469 -1.256961 -1.192193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804974 0.000000 4 C 1.337222 2.135347 2.129175 0.000000 5 H 2.113923 3.098710 2.483158 1.093633 0.000000 6 C 2.486452 2.791884 3.477162 1.466938 2.164237 7 C 2.995549 2.788579 4.074084 2.486453 3.404569 8 H 4.074083 3.823428 5.151735 3.477162 4.291291 9 H 3.404568 3.852955 4.291290 2.164237 2.377666 10 H 2.788581 2.205215 3.823431 2.791886 3.852956 11 C 3.357314 3.129956 4.109006 3.337327 4.105414 12 H 3.866908 3.847676 4.665659 3.461479 4.059001 13 H 3.891366 3.376895 4.703096 4.002911 4.903567 14 C 2.700222 2.620464 3.168324 3.031232 3.700607 15 H 2.753407 2.416134 3.019009 3.509997 4.247596 16 H 2.723569 3.042740 2.967998 2.879493 3.239363 6 7 8 9 10 6 C 0.000000 7 C 1.337221 0.000000 8 H 2.129174 1.079760 0.000000 9 H 1.093634 2.113923 2.483158 0.000000 10 H 2.135347 1.081825 1.804973 3.098709 0.000000 11 C 3.031283 2.700290 3.168452 3.700705 2.620457 12 H 2.879498 2.723468 2.967903 3.239443 3.042566 13 H 3.510084 2.753533 3.019279 4.247774 2.416099 14 C 3.337367 3.357464 4.109179 4.105421 3.130154 15 H 4.002987 3.891621 4.703400 4.903601 3.377239 16 H 3.461463 3.866986 4.665717 4.058902 3.847847 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805255 0.000000 14 C 1.328864 2.124484 2.126777 0.000000 15 H 2.126778 3.099929 2.524454 1.080985 0.000000 16 H 2.124484 2.515641 3.099929 1.081890 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363706 3.0232036 2.0477191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2803448689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779912527701E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004728783 -0.000983780 0.001772100 2 1 0.000314729 -0.000148678 0.000122471 3 1 0.000659115 -0.000068890 0.000235971 4 6 0.001356176 -0.000067592 0.000288719 5 1 0.000060367 0.000037727 -0.000038071 6 6 0.001356088 0.000065941 0.000288646 7 6 0.004729134 0.000978021 0.001771532 8 1 0.000659103 0.000068096 0.000235910 9 1 0.000060328 -0.000037795 -0.000038054 10 1 0.000314834 0.000148283 0.000122410 11 6 -0.006177887 -0.000013427 -0.002078518 12 1 -0.000412782 0.000002240 -0.000122620 13 1 -0.000528689 0.000003329 -0.000179526 14 6 -0.006177853 0.000020948 -0.002078754 15 1 -0.000528644 -0.000002712 -0.000179544 16 1 -0.000412802 -0.000001711 -0.000122671 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177887 RMS 0.001732209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002507908 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18016 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619421 -1.500850 0.618015 2 1 0 0.073654 -1.107520 1.465020 3 1 0 0.605016 -2.579264 0.565395 4 6 0 1.261424 -0.734369 -0.269550 5 1 0 1.819045 -1.188706 -1.093610 6 6 0 1.262323 0.732863 -0.269621 7 6 0 0.621274 1.500216 0.617879 8 1 0 0.608193 2.578642 0.565156 9 1 0 1.820489 1.186435 -1.093733 10 1 0 0.075036 1.107638 1.464930 11 6 0 -1.790544 0.665339 -0.365070 12 1 0 -1.434052 1.258839 -1.196384 13 1 0 -2.152251 1.263468 0.459462 14 6 0 -1.791307 -0.663307 -0.365161 15 1 0 -2.153706 -1.261134 0.459286 16 1 0 -1.435494 -1.257102 -1.196556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336949 2.135129 2.128765 0.000000 5 H 2.113337 3.098318 2.481898 1.093818 0.000000 6 C 2.488110 2.794445 3.478432 1.467232 2.163636 7 C 3.001066 2.796036 4.079850 2.488111 3.405018 8 H 4.079849 3.831876 5.157907 3.478432 4.290755 9 H 3.405018 3.854981 4.290754 2.163636 2.375142 10 H 2.796038 2.215158 3.831878 2.794446 3.854983 11 C 3.386260 3.157133 4.139072 3.358990 4.122788 12 H 3.889045 3.867286 4.689637 3.478145 4.072306 13 H 3.917748 3.404024 4.730786 4.021938 4.918981 14 C 2.734908 2.650466 3.206118 3.055055 3.720393 15 H 2.787990 2.448720 3.059293 3.531543 4.266085 16 H 2.752227 3.063313 3.002710 2.899302 3.256885 6 7 8 9 10 6 C 0.000000 7 C 1.336949 0.000000 8 H 2.128765 1.079793 0.000000 9 H 1.093818 2.113336 2.481897 0.000000 10 H 2.135129 1.081660 1.804910 3.098317 0.000000 11 C 3.055105 2.734972 3.206242 3.720491 2.650456 12 H 2.899307 2.752123 3.002610 3.256964 3.063137 13 H 3.531631 2.788115 3.059559 4.266264 2.448685 14 C 3.359029 3.386406 4.139241 4.122795 3.157328 15 H 4.022012 3.917999 4.731085 4.919013 3.404364 16 H 3.478129 3.889121 4.689692 4.072207 3.867454 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080945 1.804898 0.000000 14 C 1.328645 2.124431 2.126674 0.000000 15 H 2.126675 3.099905 2.524602 1.080946 0.000000 16 H 2.124431 2.515941 3.099904 1.081856 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234506 2.9701961 2.0224769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9566116957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770791249741E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004029480 -0.000704134 0.001485528 2 1 0.000291136 -0.000109383 0.000116419 3 1 0.000535142 -0.000046212 0.000190228 4 6 0.001329052 -0.000049370 0.000270535 5 1 0.000057503 0.000027907 -0.000031304 6 6 0.001328951 0.000047752 0.000270455 7 6 0.004029656 0.000699237 0.001485084 8 1 0.000535116 0.000045568 0.000190178 9 1 0.000057468 -0.000027974 -0.000031297 10 1 0.000291210 0.000109020 0.000116371 11 6 -0.005400544 -0.000006308 -0.001768313 12 1 -0.000364866 0.000001198 -0.000104765 13 1 -0.000477013 0.000001911 -0.000157902 14 6 -0.005400447 0.000012875 -0.001768495 15 1 -0.000476972 -0.000001355 -0.000157918 16 1 -0.000364871 -0.000000731 -0.000104805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400544 RMS 0.001498707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463335 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44145 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633611 -1.503095 0.623307 2 1 0 0.086087 -1.111663 1.469879 3 1 0 0.626799 -2.581734 0.573184 4 6 0 1.266481 -0.734488 -0.268618 5 1 0 1.821720 -1.187657 -1.095132 6 6 0 1.267379 0.732975 -0.268689 7 6 0 0.635464 1.502443 0.623169 8 1 0 0.629974 2.581085 0.572943 9 1 0 1.823163 1.185383 -1.095254 10 1 0 0.087472 1.111766 1.469787 11 6 0 -1.809902 0.665259 -0.371299 12 1 0 -1.449363 1.258978 -1.200673 13 1 0 -2.172510 1.263515 0.452707 14 6 0 -1.810665 -0.663203 -0.371391 15 1 0 -2.173964 -1.261158 0.452530 16 1 0 -1.450805 -1.257222 -1.200845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804866 0.000000 4 C 1.336716 2.134938 2.128412 0.000000 5 H 2.112850 3.097979 2.480839 1.093974 0.000000 6 C 2.489443 2.796562 3.479423 1.467463 2.163129 7 C 3.005538 2.802192 4.084492 2.489443 3.405349 8 H 4.084492 3.838840 5.162820 3.479424 4.290238 9 H 3.405348 3.856651 4.290238 2.163129 2.373041 10 H 2.802194 2.223429 3.838842 2.796563 3.856652 11 C 3.414931 3.184676 4.168035 3.381415 4.140762 12 H 3.910847 3.887080 4.712545 3.495489 4.086214 13 H 3.944306 3.431818 4.757792 4.042151 4.935375 14 C 2.769355 2.681242 3.242562 3.079687 3.740732 15 H 2.823150 2.482978 3.098830 3.554447 4.285575 16 H 2.780786 3.084800 3.036107 2.919921 3.274971 6 7 8 9 10 6 C 0.000000 7 C 1.336716 0.000000 8 H 2.128412 1.079825 0.000000 9 H 1.093974 2.112850 2.480839 0.000000 10 H 2.134938 1.081520 1.804865 3.097979 0.000000 11 C 3.079736 2.769416 3.242681 3.740829 2.681231 12 H 2.919925 2.780679 3.036004 3.275050 3.084621 13 H 3.554536 2.823272 3.099091 4.285754 2.482942 14 C 3.381452 3.415073 4.168200 4.140767 3.184867 15 H 4.042223 3.944553 4.758088 4.935405 3.432153 16 H 3.495472 3.910920 4.712596 4.086114 3.887245 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328463 2.124389 2.126574 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123424 2.9175846 1.9974973 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6371737175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762923434661E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003410505 -0.000476483 0.001236200 2 1 0.000264547 -0.000075717 0.000107071 3 1 0.000429406 -0.000029272 0.000152923 4 6 0.001288055 -0.000035782 0.000248002 5 1 0.000055978 0.000019599 -0.000024658 6 6 0.001287952 0.000034212 0.000247921 7 6 0.003410531 0.000472344 0.001235851 8 1 0.000429373 0.000028756 0.000152885 9 1 0.000055948 -0.000019665 -0.000024656 10 1 0.000264592 0.000075390 0.000107033 11 6 -0.004701555 -0.000001588 -0.001493267 12 1 -0.000319800 0.000000398 -0.000087890 13 1 -0.000427173 0.000000905 -0.000138033 14 6 -0.004701430 0.000007300 -0.001493415 15 1 -0.000427135 -0.000000408 -0.000138046 16 1 -0.000319794 0.000000011 -0.000087922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701555 RMS 0.001291828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400227 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70274 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647541 -1.504811 0.628419 2 1 0 0.099113 -1.114896 1.474958 3 1 0 0.647044 -2.583598 0.580477 4 6 0 1.272142 -0.734581 -0.267628 5 1 0 1.824783 -1.186834 -1.096547 6 6 0 1.273040 0.733062 -0.267699 7 6 0 0.649394 1.504142 0.628280 8 1 0 0.650219 2.582925 0.580234 9 1 0 1.826224 1.184557 -1.096670 10 1 0 0.100500 1.114983 1.474865 11 6 0 -1.829474 0.665194 -0.377397 12 1 0 -1.464885 1.259102 -1.204833 13 1 0 -2.193550 1.263533 0.445876 14 6 0 -1.830236 -0.663115 -0.377490 15 1 0 -2.195001 -1.261151 0.445699 16 1 0 -1.466327 -1.257325 -1.205007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336517 2.134770 2.128119 0.000000 5 H 2.112467 3.097701 2.480006 1.094099 0.000000 6 C 2.490452 2.798197 3.480159 1.467643 2.162732 7 C 3.008954 2.806962 4.088021 2.490452 3.405572 8 H 4.088021 3.844233 5.166524 3.480159 4.289788 9 H 3.405572 3.857935 4.289788 2.162732 2.371392 10 H 2.806963 2.229880 3.844235 2.798198 3.857936 11 C 3.443281 3.212381 4.195869 3.404621 4.159420 12 H 3.932222 3.906819 4.734334 3.513466 4.100761 13 H 3.971000 3.460092 4.784089 4.063566 4.952814 14 C 2.803512 2.712574 3.277633 3.105146 3.761714 15 H 2.858811 2.518675 3.137555 3.578714 4.306125 16 H 2.809116 3.106944 3.068109 2.941284 3.293651 6 7 8 9 10 6 C 0.000000 7 C 1.336517 0.000000 8 H 2.128119 1.079852 0.000000 9 H 1.094099 2.112466 2.480006 0.000000 10 H 2.134770 1.081404 1.804829 3.097701 0.000000 11 C 3.105195 2.803571 3.277747 3.761810 2.712560 12 H 2.941288 2.809008 3.068002 3.293730 3.106764 13 H 3.578804 2.858932 3.137813 4.306305 2.518640 14 C 3.404657 3.443420 4.196030 4.159424 3.212567 15 H 4.063635 3.971242 4.784380 4.952841 3.460422 16 H 3.513448 3.932292 4.734382 4.100661 3.906981 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516427 3.099838 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030528 2.8654544 1.9727968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3225548266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756160580571E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002868801 -0.000298940 0.001020582 2 1 0.000235965 -0.000048446 0.000095283 3 1 0.000341680 -0.000016980 0.000122948 4 6 0.001233293 -0.000025583 0.000223610 5 1 0.000055637 0.000012894 -0.000018168 6 6 0.001233187 0.000024079 0.000223532 7 6 0.002868715 0.000295462 0.001020311 8 1 0.000341642 0.000016571 0.000122916 9 1 0.000055611 -0.000012961 -0.000018169 10 1 0.000235987 0.000048155 0.000095256 11 6 -0.004077150 0.000001517 -0.001251585 12 1 -0.000278021 -0.000000246 -0.000072230 13 1 -0.000380179 0.000000182 -0.000120157 14 6 -0.004077013 0.000003435 -0.001251705 15 1 -0.000380145 0.000000259 -0.000120169 16 1 -0.000278008 0.000000602 -0.000072255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077150 RMS 0.001109887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96403 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661178 -1.506017 0.633327 2 1 0 0.112533 -1.117208 1.480116 3 1 0 0.665793 -2.584902 0.587329 4 6 0 1.278420 -0.734655 -0.266585 5 1 0 1.828355 -1.186239 -1.097791 6 6 0 1.279317 0.733127 -0.266657 7 6 0 0.663030 1.505332 0.633187 8 1 0 0.668966 2.584207 0.587085 9 1 0 1.829794 1.183957 -1.097913 10 1 0 0.113921 1.117278 1.480021 11 6 0 -1.849246 0.665141 -0.383338 12 1 0 -1.480533 1.259211 -1.208804 13 1 0 -2.215349 1.263527 0.438986 14 6 0 -1.850007 -0.663038 -0.383432 15 1 0 -2.216798 -1.261120 0.438808 16 1 0 -1.481974 -1.257414 -1.208979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804796 0.000000 4 C 1.336349 2.134620 2.127886 0.000000 5 H 2.112185 3.097484 2.479403 1.094193 0.000000 6 C 2.491151 2.799346 3.480665 1.467783 2.162451 7 C 3.011350 2.810347 4.090492 2.491151 3.405704 8 H 4.090492 3.848063 5.169110 3.480665 4.289434 9 H 3.405704 3.858831 4.289434 2.162451 2.370197 10 H 2.810348 2.234487 3.848065 2.799347 3.858832 11 C 3.471276 3.240032 4.222606 3.428608 4.178851 12 H 3.953081 3.926259 4.754999 3.532010 4.115979 13 H 3.997818 3.488680 4.809719 4.086195 4.971376 14 C 2.837333 2.744202 3.311373 3.131427 3.783437 15 H 2.894919 2.555546 3.175499 3.604344 4.327818 16 H 2.837075 3.129431 3.098685 2.963302 3.312960 6 7 8 9 10 6 C 0.000000 7 C 1.336349 0.000000 8 H 2.127885 1.079875 0.000000 9 H 1.094193 2.112185 2.479402 0.000000 10 H 2.134620 1.081311 1.804796 3.097484 0.000000 11 C 3.131476 2.837389 3.311484 3.783533 2.744186 12 H 2.963305 2.836965 3.098576 3.313039 3.129250 13 H 3.604435 2.895040 3.175752 4.327999 2.555512 14 C 3.428642 3.471412 4.222763 4.178853 3.240215 15 H 4.086261 3.998056 4.810006 4.971401 3.489005 16 H 3.531990 3.953149 4.755043 4.115876 3.926419 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804213 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126382 3.099803 2.524648 1.080887 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955361 2.8139068 1.9483824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0131389098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750364408570E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002399938 -0.000168051 0.000834893 2 1 0.000206544 -0.000027768 0.000082066 3 1 0.000270618 -0.000008406 0.000098896 4 6 0.001166332 -0.000017903 0.000199800 5 1 0.000056114 0.000007783 -0.000012020 6 6 0.001166225 0.000016479 0.000199725 7 6 0.002399776 0.000165143 0.000834684 8 1 0.000270579 0.000008083 0.000098870 9 1 0.000056093 -0.000007851 -0.000012024 10 1 0.000206550 0.000027514 0.000082046 11 6 -0.003523027 0.000003587 -0.001041124 12 1 -0.000239701 -0.000000805 -0.000057853 13 1 -0.000336748 -0.000000371 -0.000104426 14 6 -0.003522893 0.000000692 -0.001041224 15 1 -0.000336717 0.000000762 -0.000104436 16 1 -0.000239684 0.000001112 -0.000057872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523027 RMS 0.000950906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279203 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22532 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674496 -1.506761 0.638000 2 1 0 0.126125 -1.118658 1.485198 3 1 0 0.683152 -2.585714 0.593775 4 6 0 1.285313 -0.734713 -0.265488 5 1 0 1.832568 -1.185856 -1.098786 6 6 0 1.286210 0.733177 -0.265560 7 6 0 0.676347 1.506060 0.637859 8 1 0 0.686322 2.584997 0.593528 9 1 0 1.834006 1.183569 -1.098908 10 1 0 0.127513 1.118711 1.485101 11 6 0 -1.869199 0.665098 -0.389098 12 1 0 -1.496198 1.259308 -1.212515 13 1 0 -2.237911 1.263506 0.432039 14 6 0 -1.869960 -0.662970 -0.389192 15 1 0 -2.239358 -1.261072 0.431861 16 1 0 -1.497638 -1.257491 -1.212692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127707 0.000000 5 H 2.111998 3.097326 2.479016 1.094259 0.000000 6 C 2.491573 2.800043 3.480973 1.467890 2.162281 7 C 3.012822 2.812449 4.092017 2.491573 3.405759 8 H 4.092017 3.850449 5.170712 3.480973 4.289188 9 H 3.405758 3.859366 4.289188 2.162281 2.369425 10 H 2.812450 2.237370 3.850450 2.800044 3.859367 11 C 3.498898 3.267428 4.248330 3.453360 4.199138 12 H 3.973343 3.945162 4.774562 3.551025 4.131881 13 H 4.024787 3.517458 4.834796 4.110052 4.991151 14 C 2.870777 2.775849 3.343881 3.158511 3.806000 15 H 2.931450 2.593320 3.212780 3.631343 4.350760 16 H 2.864500 3.151902 3.127833 2.985851 3.332923 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 2.127707 1.079894 0.000000 9 H 1.094259 2.111998 2.479016 0.000000 10 H 2.134486 1.081239 1.804762 3.097326 0.000000 11 C 3.158560 2.870830 3.343988 3.806096 2.775833 12 H 2.985855 2.864389 3.127721 3.333002 3.151720 13 H 3.631435 2.931569 3.213029 4.350942 2.593286 14 C 3.453392 3.499029 4.248483 4.199139 3.267608 15 H 4.110115 4.025020 4.835079 4.991173 3.517778 16 H 3.551003 3.973407 4.774602 4.131775 3.945319 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328069 2.124315 2.126292 0.000000 15 H 2.126293 3.099769 2.524578 1.080882 0.000000 16 H 2.124315 2.516799 3.099769 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896867 2.7630499 1.9242463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7091009087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745408839697E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001998153 -0.000078540 0.000675428 2 1 0.000177445 -0.000013322 0.000068438 3 1 0.000214123 -0.000002792 0.000079352 4 6 0.001089917 -0.000012120 0.000178447 5 1 0.000056962 0.000004148 -0.000006445 6 6 0.001089813 0.000010789 0.000178379 7 6 0.001997947 0.000076119 0.000675265 8 1 0.000214084 0.000002536 0.000079330 9 1 0.000056943 -0.000004218 -0.000006451 10 1 0.000177439 0.000013104 0.000068423 11 6 -0.003034351 0.000005047 -0.000859419 12 1 -0.000204836 -0.000001346 -0.000044692 13 1 -0.000297313 -0.000000856 -0.000090918 14 6 -0.003034222 -0.000001361 -0.000859502 15 1 -0.000297286 0.000001201 -0.000090926 16 1 -0.000204817 0.000001609 -0.000044708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034351 RMS 0.000812712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48661 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687474 -1.507119 0.642402 2 1 0 0.139659 -1.119373 1.490051 3 1 0 0.699267 -2.586122 0.599817 4 6 0 1.292811 -0.734759 -0.264324 5 1 0 1.837552 -1.185653 -1.099456 6 6 0 1.293707 0.733214 -0.264396 7 6 0 0.689324 1.506402 0.642260 8 1 0 0.702436 2.585385 0.599568 9 1 0 1.838989 1.183360 -1.099579 10 1 0 0.141046 1.119410 1.489954 11 6 0 -1.889316 0.665063 -0.394649 12 1 0 -1.511749 1.259393 -1.215883 13 1 0 -2.261269 1.263473 0.425025 14 6 0 -1.890075 -0.662911 -0.394743 15 1 0 -2.262714 -1.261012 0.424846 16 1 0 -1.513188 -1.257556 -1.216061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336086 2.134366 2.127576 0.000000 5 H 2.111891 3.097221 2.478816 1.094300 0.000000 6 C 2.491764 2.800355 3.481122 1.467972 2.162207 7 C 3.013521 2.813463 4.092756 2.491765 3.405754 8 H 4.092756 3.851611 5.171508 3.481122 4.289045 9 H 3.405754 3.859596 4.289044 2.162207 2.369014 10 H 2.813464 2.238783 3.851612 2.800356 3.859597 11 C 3.526144 3.294395 4.273163 3.478853 4.220361 12 H 3.992918 3.963301 4.793052 3.570387 4.148448 13 H 4.051977 3.546363 4.859497 4.135169 5.012244 14 C 2.903811 2.807245 3.375290 3.186367 3.829502 15 H 2.968418 2.631752 3.249594 3.659734 4.375083 16 H 2.891208 3.173963 3.155544 3.008779 3.353539 6 7 8 9 10 6 C 0.000000 7 C 1.336085 0.000000 8 H 2.127576 1.079907 0.000000 9 H 1.094300 2.111891 2.478816 0.000000 10 H 2.134366 1.081184 1.804724 3.097221 0.000000 11 C 3.186416 2.903862 3.375393 3.829597 2.807227 12 H 3.008783 2.891096 3.155430 3.353618 3.173780 13 H 3.659827 2.968536 3.249840 4.375266 2.631719 14 C 3.478883 3.526272 4.273312 4.220359 3.294572 15 H 4.135229 4.052207 4.859775 5.012264 3.546678 16 H 3.570363 3.992979 4.793089 4.148340 3.963455 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.126209 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853432 2.7129892 1.9003650 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4103881887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741180830355E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001656668 -0.000023427 0.000538876 2 1 0.000149663 -0.000004260 0.000055254 3 1 0.000169752 0.000000502 0.000063141 4 6 0.001007477 -0.000007739 0.000160500 5 1 0.000057764 0.000001781 -0.000001619 6 6 0.001007378 0.000006509 0.000160439 7 6 0.001656447 0.000021418 0.000538747 8 1 0.000169716 -0.000000704 0.000063123 9 1 0.000057747 -0.000001851 -0.000001625 10 1 0.000149652 0.000004076 0.000055244 11 6 -0.002605878 0.000006228 -0.000703751 12 1 -0.000173310 -0.000001943 -0.000032575 13 1 -0.000262023 -0.000001369 -0.000079669 14 6 -0.002605762 -0.000003060 -0.000703821 15 1 -0.000262000 0.000001673 -0.000079677 16 1 -0.000173291 0.000002166 -0.000032587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605878 RMS 0.000693093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002260858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74790 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700097 -1.507186 0.646486 2 1 0 0.152909 -1.119530 1.494530 3 1 0 0.714305 -2.586229 0.605421 4 6 0 1.300899 -0.734795 -0.263074 5 1 0 1.843432 -1.185589 -1.099725 6 6 0 1.301794 0.733240 -0.263147 7 6 0 0.701946 1.506454 0.646343 8 1 0 0.717470 2.585474 0.605171 9 1 0 1.844867 1.183289 -1.099849 10 1 0 0.154295 1.119550 1.494432 11 6 0 -1.909578 0.665035 -0.399963 12 1 0 -1.527023 1.259467 -1.218806 13 1 0 -2.285500 1.263435 0.417914 14 6 0 -1.910336 -0.662858 -0.400058 15 1 0 -2.286942 -1.260945 0.417734 16 1 0 -1.528460 -1.257611 -1.218985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111846 3.097158 2.478758 1.094322 0.000000 6 C 2.491783 2.800379 3.481153 1.468036 2.162207 7 C 3.013641 2.813654 4.092906 2.491783 3.405707 8 H 4.092906 3.851849 5.171704 3.481153 4.288984 9 H 3.405707 3.859598 4.288983 2.162207 2.368879 10 H 2.813655 2.239080 3.851850 2.800379 3.859598 11 C 3.553028 3.320788 4.297240 3.505057 4.242588 12 H 4.011701 3.980451 4.810481 3.589937 4.165626 13 H 4.079507 3.575397 4.884045 4.161601 5.034781 14 C 2.936411 2.838133 3.405742 3.214961 3.854031 15 H 3.005889 2.670649 3.286196 3.689572 4.400949 16 H 2.916974 3.195189 3.181772 3.031893 3.374768 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 2.127483 1.079917 0.000000 9 H 1.094322 2.111846 2.478758 0.000000 10 H 2.134262 1.081143 1.804684 3.097158 0.000000 11 C 3.215009 2.936460 3.405842 3.854125 2.838114 12 H 3.031898 2.916862 3.181655 3.374847 3.195006 13 H 3.689665 3.006006 3.286439 4.401132 2.670617 14 C 3.505085 3.553152 4.297385 4.242584 3.320960 15 H 4.161659 4.079732 4.884319 5.034798 3.575707 16 H 3.589910 4.011759 4.810514 4.165515 3.980602 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126131 3.099713 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823091 2.6638223 1.8767047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1167805909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737580152957E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368184 0.000005414 0.000422465 2 1 0.000123946 0.000000594 0.000043115 3 1 0.000135080 0.000002061 0.000049461 4 6 0.000922578 -0.000004408 0.000145938 5 1 0.000058218 0.000000410 0.000002373 6 6 0.000922488 0.000003283 0.000145885 7 6 0.001367970 -0.000007076 0.000422361 8 1 0.000135047 -0.000002222 0.000049447 9 1 0.000058205 -0.000000480 0.000002367 10 1 0.000123931 -0.000000746 0.000043106 11 6 -0.002232093 0.000007403 -0.000571268 12 1 -0.000144986 -0.000002686 -0.000021231 13 1 -0.000230816 -0.000002024 -0.000070722 14 6 -0.002231988 -0.000004687 -0.000571328 15 1 -0.000230796 0.000002291 -0.000070727 16 1 -0.000144967 0.000002874 -0.000021241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232093 RMS 0.000589914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002392998 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00919 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712348 -1.507066 0.650205 2 1 0 0.165665 -1.119326 1.498498 3 1 0 0.728418 -2.586141 0.610527 4 6 0 1.309563 -0.734825 -0.261714 5 1 0 1.850325 -1.185616 -1.099524 6 6 0 1.310457 0.733259 -0.261788 7 6 0 0.714194 1.506319 0.650061 8 1 0 0.731580 2.585370 0.610275 9 1 0 1.851759 1.183308 -1.099648 10 1 0 0.167049 1.119330 1.498400 11 6 0 -1.929966 0.665013 -0.405013 12 1 0 -1.541809 1.259531 -1.221153 13 1 0 -2.310727 1.263394 0.410652 14 6 0 -1.930724 -0.662811 -0.405108 15 1 0 -2.312167 -1.260875 0.410471 16 1 0 -1.543244 -1.257655 -1.221333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478794 1.094332 0.000000 6 C 2.491690 2.800219 3.481109 1.468084 2.162254 7 C 3.013385 2.813315 4.092676 2.491690 3.405636 8 H 4.092676 3.851489 5.171512 3.481109 4.288979 9 H 3.405636 3.859456 4.288979 2.162254 2.368925 10 H 2.813315 2.238657 3.851490 2.800220 3.859456 11 C 3.579558 3.346474 4.320686 3.531944 4.265885 12 H 4.029548 3.996364 4.826818 3.609473 4.183313 13 H 4.107531 3.604619 4.908693 4.189445 5.058916 14 C 2.968549 2.868269 3.435367 3.244257 3.879674 15 H 3.043973 2.709887 3.322877 3.720952 4.428553 16 H 2.941523 3.215119 3.206406 3.054951 3.396519 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 2.127418 1.079925 0.000000 9 H 1.094332 2.111841 2.478794 0.000000 10 H 2.134172 1.081113 1.804642 3.097127 0.000000 11 C 3.244305 2.968596 3.435463 3.879767 2.868250 12 H 3.054957 2.941411 3.206286 3.396598 3.214936 13 H 3.721047 3.044089 3.323116 4.428737 2.709856 14 C 3.531969 3.579679 4.320827 4.265878 3.346643 15 H 4.189499 4.107752 4.908963 5.058929 3.604924 16 H 3.609443 4.029603 4.826847 4.183199 3.996512 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126060 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803846 2.6156382 1.8532315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8280258796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734518420761E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125450 0.000016350 0.000323928 2 1 0.000100749 0.000002534 0.000032319 3 1 0.000107934 0.000002447 0.000037868 4 6 0.000838463 -0.000001886 0.000134027 5 1 0.000058164 -0.000000257 0.000005552 6 6 0.000838381 0.000000863 0.000133982 7 6 0.001125256 -0.000017719 0.000323846 8 1 0.000107905 -0.000002576 0.000037856 9 1 0.000058152 0.000000187 0.000005547 10 1 0.000100736 -0.000002657 0.000032313 11 6 -0.001907488 0.000008849 -0.000459125 12 1 -0.000119742 -0.000003706 -0.000010288 13 1 -0.000203428 -0.000002963 -0.000064174 14 6 -0.001907400 -0.000006526 -0.000459177 15 1 -0.000203410 0.000003199 -0.000064179 16 1 -0.000119723 0.000003862 -0.000010295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907488 RMS 0.000501224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002827125 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27048 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724204 -1.506851 0.653506 2 1 0 0.177721 -1.118944 1.501825 3 1 0 0.741733 -2.585955 0.615061 4 6 0 1.318791 -0.734849 -0.260221 5 1 0 1.858345 -1.185691 -1.098786 6 6 0 1.319685 0.733272 -0.260295 7 6 0 0.726048 1.506090 0.653361 8 1 0 0.744891 2.585168 0.614808 9 1 0 1.859777 1.183373 -1.098911 10 1 0 0.179103 1.118934 1.501726 11 6 0 -1.950458 0.664995 -0.409763 12 1 0 -1.555842 1.259584 -1.222758 13 1 0 -2.337127 1.263354 0.403155 14 6 0 -1.951214 -0.662769 -0.409858 15 1 0 -2.338565 -1.260804 0.402973 16 1 0 -1.557276 -1.257689 -1.222939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335822 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468121 2.162323 7 C 3.012942 2.812714 4.092254 2.491542 3.405554 8 H 4.092254 3.850835 5.171124 3.481027 4.289005 9 H 3.405554 3.859250 4.289005 2.162323 2.369065 10 H 2.812714 2.237879 3.850835 2.799975 3.859250 11 C 3.605727 3.371313 4.343597 3.559483 4.290311 12 H 4.046249 4.010734 4.841962 3.628740 4.201358 13 H 4.136237 3.634127 4.933706 4.218841 5.084843 14 C 3.000180 2.897412 3.464256 3.274221 3.906509 15 H 3.082832 2.749417 3.359946 3.754026 4.458135 16 H 2.964503 3.233235 3.229238 3.077653 3.418634 6 7 8 9 10 6 C 0.000000 7 C 1.335821 0.000000 8 H 2.127372 1.079931 0.000000 9 H 1.094334 2.111858 2.478877 0.000000 10 H 2.134099 1.081093 1.804600 3.097116 0.000000 11 C 3.274269 3.000226 3.464349 3.906601 2.897392 12 H 3.077660 2.964390 3.229117 3.418713 3.233053 13 H 3.754121 3.082947 3.360182 4.458318 2.749387 14 C 3.559506 3.605845 4.343733 4.290302 3.371479 15 H 4.218892 4.136453 4.933971 5.084853 3.634427 16 H 3.628707 4.046300 4.841987 4.201240 4.010879 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099678 1.081766 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794049 2.5685214 1.8299240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5440233159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731917756834E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921722 0.000016943 0.000241295 2 1 0.000080288 0.000002757 0.000022920 3 1 0.000086522 0.000002167 0.000028148 4 6 0.000757749 -0.000000032 0.000123781 5 1 0.000057548 -0.000000484 0.000008032 6 6 0.000757674 -0.000000891 0.000123741 7 6 0.000921555 -0.000018068 0.000241226 8 1 0.000086497 -0.000002271 0.000028138 9 1 0.000057538 0.000000415 0.000008027 10 1 0.000080276 -0.000002856 0.000022916 11 6 -0.001626784 0.000010912 -0.000364606 12 1 -0.000097527 -0.000005200 0.000000783 13 1 -0.000179429 -0.000004399 -0.000060260 14 6 -0.001626710 -0.000008928 -0.000364653 15 1 -0.000179412 0.000004608 -0.000060264 16 1 -0.000097508 0.000005327 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626784 RMS 0.000425282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003974894 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53176 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735628 -1.506614 0.656334 2 1 0 0.188878 -1.118525 1.504380 3 1 0 0.754332 -2.585742 0.618959 4 6 0 1.328580 -0.734869 -0.258579 5 1 0 1.867600 -1.185781 -1.097450 6 6 0 1.329472 0.733281 -0.258654 7 6 0 0.737470 1.505839 0.656188 8 1 0 0.757486 2.584940 0.618704 9 1 0 1.869031 1.183451 -1.097576 10 1 0 0.190259 1.118501 1.504280 11 6 0 -1.971020 0.664982 -0.414172 12 1 0 -1.568782 1.259624 -1.223404 13 1 0 -2.364937 1.263317 0.395302 14 6 0 -1.971775 -0.662730 -0.414268 15 1 0 -2.366373 -1.260734 0.395120 16 1 0 -1.570214 -1.257713 -1.223587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491382 2.799720 3.480934 1.468150 2.162396 7 C 3.012454 2.812058 4.091785 2.491382 3.405474 8 H 4.091785 3.850116 5.170683 3.480934 4.289040 9 H 3.405474 3.859040 4.289040 2.162396 2.369233 10 H 2.812059 2.237027 3.850116 2.799720 3.859040 11 C 3.631495 3.395129 4.366017 3.587639 4.315923 12 H 4.061502 4.023155 4.855719 3.647410 4.219549 13 H 4.165833 3.664041 4.959346 4.249986 5.112803 14 C 3.031231 2.925301 3.492448 3.304813 3.934606 15 H 3.122675 2.789263 3.397726 3.789001 4.489978 16 H 2.985459 3.248936 3.249946 3.099615 3.440880 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 2.127338 1.079937 0.000000 9 H 1.094334 2.111883 2.478975 0.000000 10 H 2.134043 1.081079 1.804559 3.097120 0.000000 11 C 3.304860 3.031275 3.492537 3.934697 2.925280 12 H 3.099623 2.985346 3.249823 3.440958 3.248754 13 H 3.789097 3.122789 3.397959 4.490162 2.789235 14 C 3.587659 3.631609 4.366149 4.315911 3.395292 15 H 4.250034 4.166044 4.959606 5.112810 3.664337 16 H 3.647374 4.061549 4.855739 4.219428 4.023297 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792728 2.5225613 1.8067851 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2650068503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729709427222E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751079 0.000013086 0.000172640 2 1 0.000062602 0.000002188 0.000014782 3 1 0.000069453 0.000001633 0.000020171 4 6 0.000682271 0.000001179 0.000114402 5 1 0.000056390 -0.000000469 0.000009996 6 6 0.000682202 -0.000002008 0.000114367 7 6 0.000750940 -0.000014006 0.000172584 8 1 0.000069432 -0.000001716 0.000020162 9 1 0.000056380 0.000000401 0.000009991 10 1 0.000062593 -0.000002266 0.000014780 11 6 -0.001385079 0.000014085 -0.000285200 12 1 -0.000078429 -0.000007476 0.000012735 13 1 -0.000158211 -0.000006657 -0.000059449 14 6 -0.001385019 -0.000012395 -0.000285241 15 1 -0.000158194 0.000006841 -0.000059452 16 1 -0.000078410 0.000007578 0.000012731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385079 RMS 0.000360558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006556094 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79303 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746569 -1.506398 0.658634 2 1 0 0.198931 -1.118153 1.506027 3 1 0 0.766250 -2.585547 0.622167 4 6 0 1.338926 -0.734886 -0.256781 5 1 0 1.878199 -1.185863 -1.095455 6 6 0 1.339817 0.733285 -0.256856 7 6 0 0.748409 1.505609 0.658487 8 1 0 0.769401 2.584729 0.621911 9 1 0 1.879628 1.183521 -1.095582 10 1 0 0.200311 1.118117 1.505927 11 6 0 -1.991602 0.664972 -0.418191 12 1 0 -1.580198 1.259652 -1.222810 13 1 0 -2.394457 1.263286 0.386925 14 6 0 -1.992357 -0.662695 -0.418288 15 1 0 -2.395890 -1.260669 0.386741 16 1 0 -1.581628 -1.257725 -1.222994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 C 3.012008 2.811473 4.091356 2.491234 3.405402 8 H 4.091356 3.849472 5.170277 3.480849 4.289073 9 H 3.405402 3.858862 4.289073 2.162460 2.369385 10 H 2.811473 2.236270 3.849472 2.799500 3.858862 11 C 3.656772 3.417687 4.387934 3.616362 4.342768 12 H 4.074887 4.033089 4.867783 3.665062 4.237602 13 H 4.196548 3.694496 4.985871 4.283129 5.143089 14 C 3.061586 2.951639 3.519917 3.335976 3.964020 15 H 3.163756 2.829524 3.436547 3.826149 4.524415 16 H 3.003808 3.261506 3.268067 3.120347 3.462923 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 2.127310 1.079944 0.000000 9 H 1.094335 2.111908 2.479066 0.000000 10 H 2.134003 1.081071 1.804522 3.097132 0.000000 11 C 3.336023 3.061628 3.520003 3.964111 2.951619 12 H 3.120355 3.003695 3.267941 3.463001 3.261326 13 H 3.826245 3.163869 3.436775 4.524598 2.829498 14 C 3.616380 3.656882 4.388062 4.342753 3.417848 15 H 4.283174 4.196755 4.986126 5.143092 3.694788 16 H 3.665022 4.074930 4.867799 4.237477 4.033229 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799752 2.4778645 1.7838503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9916896543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727832568741E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608531 0.000008610 0.000115949 2 1 0.000047625 0.000001405 0.000007657 3 1 0.000055707 0.000001116 0.000013778 4 6 0.000613124 0.000001696 0.000105545 5 1 0.000054731 -0.000000325 0.000011683 6 6 0.000613060 -0.000002439 0.000105515 7 6 0.000608417 -0.000009359 0.000115902 8 1 0.000055689 -0.000001182 0.000013771 9 1 0.000054721 0.000000260 0.000011678 10 1 0.000047619 -0.000001465 0.000007656 11 6 -0.001177946 0.000019131 -0.000218641 12 1 -0.000062772 -0.000011030 0.000026676 13 1 -0.000138934 -0.000010242 -0.000062581 14 6 -0.001177905 -0.000017691 -0.000218679 15 1 -0.000138914 0.000010405 -0.000062582 16 1 -0.000062751 0.000011112 0.000026673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177946 RMS 0.000305729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011442064 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05429 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756951 -1.506220 0.660346 2 1 0 0.207669 -1.117860 1.506618 3 1 0 0.777475 -2.585387 0.624649 4 6 0 1.349823 -0.734901 -0.254829 5 1 0 1.890239 -1.185931 -1.092742 6 6 0 1.350713 0.733287 -0.254904 7 6 0 0.758789 1.505419 0.660199 8 1 0 0.780622 2.584556 0.624391 9 1 0 1.891666 1.183574 -1.092870 10 1 0 0.209047 1.117812 1.506518 11 6 0 -2.012130 0.664965 -0.421758 12 1 0 -1.589553 1.259664 -1.220608 13 1 0 -2.426042 1.263262 0.377791 14 6 0 -2.012883 -0.662663 -0.421856 15 1 0 -2.427473 -1.260608 0.377606 16 1 0 -1.590982 -1.257724 -1.220793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491111 2.799332 3.480777 1.468189 2.162512 7 C 3.011640 2.811006 4.091003 2.491111 3.405341 8 H 4.091003 3.848959 5.169943 3.480777 4.289098 9 H 3.405341 3.858729 4.289098 2.162512 2.369505 10 H 2.811006 2.235673 3.848959 2.799332 3.858729 11 C 3.681414 3.438693 4.409268 3.645575 4.370872 12 H 4.085852 4.039850 4.877725 3.681162 4.255142 13 H 4.228630 3.725644 5.013537 4.318567 5.176031 14 C 3.091073 2.976083 3.546566 3.367626 3.994779 15 H 3.206372 2.870369 3.476745 3.865786 4.561813 16 H 3.018812 3.270088 3.282975 3.139229 3.484315 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 2.127289 1.079951 0.000000 9 H 1.094338 2.111930 2.479144 0.000000 10 H 2.133980 1.081069 1.804489 3.097152 0.000000 11 C 3.367673 3.091114 3.546649 3.994868 2.976062 12 H 3.139239 3.018699 3.282848 3.484393 3.269908 13 H 3.865883 3.206484 3.476970 4.561995 2.870344 14 C 3.645591 3.681520 4.409392 4.370853 3.438851 15 H 4.318608 4.228833 5.013787 5.176030 3.725931 16 H 3.681119 4.085892 4.877737 4.255013 4.039988 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124278 2.125870 0.000000 15 H 2.125871 3.099704 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099704 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815813 2.4345728 1.7611923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7253646030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726232983402E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490001 0.000005494 0.000069110 2 1 0.000035248 0.000000658 0.000001226 3 1 0.000044557 0.000000753 0.000008748 4 6 0.000550783 0.000001388 0.000097342 5 1 0.000052605 -0.000000085 0.000013367 6 6 0.000550725 -0.000002054 0.000097315 7 6 0.000489908 -0.000006101 0.000069071 8 1 0.000044541 -0.000000807 0.000008741 9 1 0.000052595 0.000000023 0.000013361 10 1 0.000035245 -0.000000704 0.000001227 11 6 -0.001001479 0.000027208 -0.000162931 12 1 -0.000051266 -0.000016627 0.000044219 13 1 -0.000120396 -0.000015941 -0.000071023 14 6 -0.001001456 -0.000025982 -0.000162967 15 1 -0.000120371 0.000016084 -0.000071023 16 1 -0.000051239 0.000016692 0.000044219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001479 RMS 0.000259709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020462253 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31552 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766679 -1.506082 0.661408 2 1 0 0.214868 -1.117645 1.506004 3 1 0 0.787953 -2.585264 0.626373 4 6 0 1.361250 -0.734915 -0.252735 5 1 0 1.903797 -1.185982 -1.089257 6 6 0 1.362139 0.733287 -0.252811 7 6 0 0.768516 1.505269 0.661260 8 1 0 0.791097 2.584420 0.626113 9 1 0 1.905221 1.183610 -1.089387 10 1 0 0.216246 1.117587 1.505904 11 6 0 -2.032490 0.664961 -0.424801 12 1 0 -1.596206 1.259658 -1.216334 13 1 0 -2.460082 1.263248 0.367592 14 6 0 -2.033242 -0.662634 -0.424899 15 1 0 -2.461511 -1.260554 0.367406 16 1 0 -1.597633 -1.257708 -1.216520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480723 1.468202 2.162551 7 C 3.011351 2.810657 4.090727 2.491012 3.405291 8 H 4.090727 3.848575 5.169685 3.480723 4.289117 9 H 3.405291 3.858642 4.289117 2.162551 2.369593 10 H 2.810657 2.235232 3.848575 2.799215 3.858642 11 C 3.705216 3.457790 4.429879 3.675150 4.400210 12 H 4.093710 4.042609 4.884998 3.695049 4.271689 13 H 4.262336 3.757658 5.042593 4.356608 5.211965 14 C 3.119460 2.998237 3.572229 3.399623 4.026853 15 H 3.250836 2.912016 3.518656 3.908244 4.602537 16 H 3.029567 3.273670 3.293885 3.155500 3.504476 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.127273 1.079960 0.000000 9 H 1.094344 2.111949 2.479210 0.000000 10 H 2.133971 1.081074 1.804462 3.097181 0.000000 11 C 3.399670 3.119500 3.572308 4.026939 2.998217 12 H 3.155511 3.029454 3.293755 3.504554 3.273492 13 H 3.908341 3.250947 3.518876 4.602717 2.911993 14 C 3.675163 3.705319 4.429998 4.400188 3.457946 15 H 4.356647 4.262534 5.042838 5.211961 3.757941 16 H 3.695003 4.093746 4.885005 4.271556 4.042744 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099750 1.081911 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842234 2.3928836 1.7389246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4679760707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724861956274E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392198 0.000004459 0.000030056 2 1 0.000025348 -0.000000015 -0.000004849 3 1 0.000035497 0.000000581 0.000004823 4 6 0.000495319 0.000000109 0.000090225 5 1 0.000050027 0.000000272 0.000015338 6 6 0.000495263 -0.000000707 0.000090199 7 6 0.000392120 -0.000004949 0.000030024 8 1 0.000035485 -0.000000624 0.000004817 9 1 0.000050019 -0.000000330 0.000015332 10 1 0.000025345 -0.000000019 -0.000004847 11 6 -0.000852283 0.000040009 -0.000116343 12 1 -0.000045194 -0.000025390 0.000067582 13 1 -0.000100866 -0.000024891 -0.000086783 14 6 -0.000852285 -0.000038965 -0.000116378 15 1 -0.000100833 0.000025015 -0.000086780 16 1 -0.000045160 0.000025445 0.000067584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852285 RMS 0.000221728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036623876 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57672 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775639 -1.505977 0.661755 2 1 0 0.220317 -1.117490 1.504040 3 1 0 0.797601 -2.585172 0.627308 4 6 0 1.373154 -0.734927 -0.250518 5 1 0 1.918897 -1.186021 -1.084956 6 6 0 1.374042 0.733284 -0.250594 7 6 0 0.777473 1.505152 0.661606 8 1 0 0.800741 2.584316 0.627047 9 1 0 1.920319 1.183631 -1.085087 10 1 0 0.221694 1.117425 1.503940 11 6 0 -2.052521 0.664959 -0.427240 12 1 0 -1.599451 1.259631 -1.209429 13 1 0 -2.496938 1.263246 0.355938 14 6 0 -2.053272 -0.662608 -0.427338 15 1 0 -2.498365 -1.260508 0.355751 16 1 0 -1.600876 -1.257676 -1.209617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479269 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 C 3.011129 2.810404 4.090517 2.490935 3.405251 8 H 4.090517 3.848296 5.169490 3.480683 4.289134 9 H 3.405251 3.858593 4.289134 2.162581 2.369652 10 H 2.810404 2.234916 3.848296 2.799141 3.858593 11 C 3.727916 3.474587 4.449564 3.704884 4.430675 12 H 4.097678 4.040442 4.888964 3.705962 4.286663 13 H 4.297892 3.790714 5.073258 4.397510 5.251160 14 C 3.146448 3.017672 3.596666 3.431748 4.060117 15 H 3.297423 2.954700 3.562565 3.953791 4.646869 16 H 3.035046 3.271135 3.299883 3.168279 3.522709 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 2.127263 1.079969 0.000000 9 H 1.094353 2.111968 2.479269 0.000000 10 H 2.133978 1.081086 1.804441 3.097220 0.000000 11 C 3.431794 3.146486 3.596742 4.060202 3.017654 12 H 3.168291 3.034934 3.299751 3.522785 3.270958 13 H 3.953888 3.297532 3.562781 4.647047 2.954679 14 C 3.704894 3.728016 4.449678 4.430650 3.474741 15 H 4.397545 4.298085 5.073497 5.251152 3.790993 16 H 3.705912 4.097711 4.888967 4.286525 4.040576 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124294 2.125858 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124294 2.517307 3.099828 1.082002 1.804403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880689 2.3530656 1.7172055 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2221525194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723675166289E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312474 0.000005596 -0.000003052 2 1 0.000017805 -0.000000679 -0.000010878 3 1 0.000028166 0.000000594 0.000001758 4 6 0.000446560 -0.000002315 0.000084710 5 1 0.000046998 0.000000788 0.000017853 6 6 0.000446511 0.000001778 0.000084685 7 6 0.000312410 -0.000005990 -0.000003077 8 1 0.000028155 -0.000000629 0.000001752 9 1 0.000046989 -0.000000842 0.000017845 10 1 0.000017804 0.000000654 -0.000010874 11 6 -0.000727456 0.000059688 -0.000077435 12 1 -0.000046556 -0.000038757 0.000099411 13 1 -0.000077955 -0.000038552 -0.000112325 14 6 -0.000727489 -0.000058795 -0.000077471 15 1 -0.000077909 0.000038653 -0.000112319 16 1 -0.000046508 0.000038807 0.000099416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727489 RMS 0.000191535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064338072 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83788 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783708 -1.505896 0.661335 2 1 0 0.223842 -1.117380 1.500618 3 1 0 0.806319 -2.585105 0.627431 4 6 0 1.385437 -0.734938 -0.248205 5 1 0 1.935473 -1.186050 -1.079825 6 6 0 1.386324 0.733280 -0.248282 7 6 0 0.785541 1.505061 0.661185 8 1 0 0.809455 2.584238 0.627169 9 1 0 1.936891 1.183640 -1.079958 10 1 0 0.225220 1.117310 1.500519 11 6 0 -2.072012 0.664959 -0.428998 12 1 0 -1.598624 1.259579 -1.199280 13 1 0 -2.536827 1.263255 0.342375 14 6 0 -2.072762 -0.662584 -0.429098 15 1 0 -2.538253 -1.260470 0.342186 16 1 0 -1.600047 -1.257624 -1.199468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 C 3.010957 2.810222 4.090358 2.490875 3.405222 8 H 4.090358 3.848095 5.169344 3.480655 4.289150 9 H 3.405222 3.858575 4.289150 2.162604 2.369690 10 H 2.810222 2.234690 3.848095 2.799100 3.858576 11 C 3.749209 3.488710 4.468080 3.734481 4.462033 12 H 4.096980 4.032464 4.888989 3.713120 4.299443 13 H 4.335422 3.824950 5.105659 4.441364 5.293695 14 C 3.171693 3.033980 3.619592 3.463683 4.094314 15 H 3.346269 2.998601 3.608626 4.002511 4.694878 16 H 3.034224 3.261396 3.300055 3.176668 3.538267 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 2.127260 1.079978 0.000000 9 H 1.094364 2.111989 2.479328 0.000000 10 H 2.133998 1.081107 1.804425 3.097270 0.000000 11 C 3.463728 3.171731 3.619664 4.094396 3.033963 12 H 3.176681 3.034111 3.299921 3.538343 3.261221 13 H 4.002607 3.346377 3.608838 4.695053 2.998583 14 C 3.734489 3.749306 4.468191 4.462004 3.488863 15 H 4.441396 4.335611 5.105893 5.293683 3.825226 16 H 3.713067 4.097009 4.888988 4.299300 4.032597 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124311 2.125884 0.000000 15 H 2.125884 3.099946 2.523725 1.081216 0.000000 16 H 2.124311 2.517204 3.099946 1.082129 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932836 2.3154507 1.6962343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9910888786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722631935560E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248640 0.000008697 -0.000031605 2 1 0.000012466 -0.000001395 -0.000017029 3 1 0.000022285 0.000000760 -0.000000651 4 6 0.000404250 -0.000005908 0.000081135 5 1 0.000043542 0.000001489 0.000021046 6 6 0.000404210 0.000005421 0.000081111 7 6 0.000248581 -0.000009013 -0.000031624 8 1 0.000022275 -0.000000787 -0.000000657 9 1 0.000043534 -0.000001536 0.000021035 10 1 0.000012466 0.000001374 -0.000017022 11 6 -0.000624484 0.000088321 -0.000045059 12 1 -0.000057877 -0.000058118 0.000141905 13 1 -0.000048795 -0.000058323 -0.000149705 14 6 -0.000624557 -0.000087554 -0.000045095 15 1 -0.000048727 0.000058398 -0.000149698 16 1 -0.000057809 0.000058174 0.000141914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624557 RMS 0.000169685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.105993185 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09900 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790789 -1.505834 0.660129 2 1 0 0.225376 -1.117301 1.495714 3 1 0 0.814024 -2.585056 0.626746 4 6 0 1.397946 -0.734948 -0.245830 5 1 0 1.953331 -1.186071 -1.073898 6 6 0 1.398831 0.733276 -0.245908 7 6 0 0.792620 1.504990 0.659979 8 1 0 0.817157 2.584180 0.626482 9 1 0 1.954745 1.183641 -1.074034 10 1 0 0.226754 1.117228 1.495616 11 6 0 -2.090724 0.664960 -0.430029 12 1 0 -1.593300 1.259500 -1.185314 13 1 0 -2.579681 1.263276 0.326432 14 6 0 -2.091473 -0.662562 -0.430129 15 1 0 -2.581106 -1.260440 0.326242 16 1 0 -1.594721 -1.257550 -1.185504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804416 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 C 3.010825 2.810094 4.090237 2.490829 3.405201 8 H 4.090237 3.847951 5.169236 3.480639 4.289169 9 H 3.405201 3.858582 4.289169 2.162621 2.369713 10 H 2.810094 2.234529 3.847951 2.799085 3.858582 11 C 3.768807 3.499893 4.485191 3.763574 4.493914 12 H 4.091040 4.018043 4.884607 3.715912 4.309504 13 H 4.374860 3.860403 5.139756 4.487973 5.339329 14 C 3.194872 3.046875 3.640726 3.495033 4.129037 15 H 3.397260 3.043763 3.656750 4.054166 4.746266 16 H 3.026329 3.243663 3.293718 3.179962 3.550527 6 7 8 9 10 6 C 0.000000 7 C 1.335539 0.000000 8 H 2.127264 1.079988 0.000000 9 H 1.094378 2.112014 2.479389 0.000000 10 H 2.134031 1.081135 1.804416 3.097332 0.000000 11 C 3.495077 3.194909 3.640795 4.129115 3.046860 12 H 3.179975 3.026217 3.293582 3.550600 3.243489 13 H 4.054261 3.397366 3.656956 4.746438 3.043748 14 C 3.763579 3.768901 4.485297 4.493881 3.500046 15 H 4.488001 4.375044 5.139984 5.339312 3.860676 16 H 3.715855 4.091067 4.884601 4.309356 4.018177 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805087 0.000000 14 C 1.327522 2.124336 2.125931 0.000000 15 H 2.125932 3.100106 2.523717 1.081339 0.000000 16 H 2.124336 2.517050 3.100106 1.082296 1.805087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999859 2.2803774 1.6762255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7780813450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721695194482E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198754 0.000013274 -0.000056350 2 1 0.000009069 -0.000002168 -0.000023207 3 1 0.000017643 0.000001034 -0.000002552 4 6 0.000368086 -0.000010447 0.000079467 5 1 0.000039774 0.000002341 0.000024802 6 6 0.000368051 0.000010005 0.000079441 7 6 0.000198701 -0.000013529 -0.000056361 8 1 0.000017635 -0.000001055 -0.000002556 9 1 0.000039765 -0.000002382 0.000024789 10 1 0.000009070 0.000002150 -0.000023196 11 6 -0.000541076 0.000126589 -0.000018370 12 1 -0.000081302 -0.000083928 0.000194975 13 1 -0.000010933 -0.000084660 -0.000198737 14 6 -0.000541196 -0.000125925 -0.000018407 15 1 -0.000010836 0.000084700 -0.000198726 16 1 -0.000081206 0.000084001 0.000194988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541196 RMS 0.000157513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169420554 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36010 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796849 -1.505788 0.658175 2 1 0 0.225012 -1.117246 1.489418 3 1 0 0.820693 -2.585022 0.625300 4 6 0 1.410495 -0.734958 -0.243429 5 1 0 1.972153 -1.186088 -1.067272 6 6 0 1.411378 0.733271 -0.243508 7 6 0 0.798679 1.504936 0.658025 8 1 0 0.823822 2.584137 0.625034 9 1 0 1.973562 1.183636 -1.067410 10 1 0 0.226393 1.117172 1.489323 11 6 0 -2.108454 0.664962 -0.430335 12 1 0 -1.583513 1.259391 -1.167147 13 1 0 -2.625044 1.263310 0.307717 14 6 0 -2.109203 -0.662542 -0.430435 15 1 0 -2.626467 -1.260419 0.307526 16 1 0 -1.584934 -1.257452 -1.167338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804412 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112039 3.097403 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 C 3.010724 2.810008 4.090148 2.490795 3.405187 8 H 4.090148 3.847853 5.169161 3.480633 4.289191 9 H 3.405186 3.858608 4.289191 2.162636 2.369724 10 H 2.810008 2.234419 3.847853 2.799091 3.858609 11 C 3.786528 3.508102 4.500741 3.791795 4.525862 12 H 4.079723 3.997063 4.875714 3.714131 4.316608 13 H 4.415889 3.896958 5.175290 4.536783 5.387426 14 C 3.215785 3.056330 3.659891 3.525406 4.163787 15 H 3.449965 3.090033 3.706544 4.108128 4.800302 16 H 3.011155 3.217750 3.280706 3.177923 3.559209 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 2.127274 1.079999 0.000000 9 H 1.094393 2.112039 2.479451 0.000000 10 H 2.134074 1.081170 1.804412 3.097403 0.000000 11 C 3.525448 3.215821 3.659957 4.163862 3.056319 12 H 3.177937 3.011044 3.280569 3.559280 3.217579 13 H 4.108222 3.450069 3.706744 4.800469 3.090022 14 C 3.791797 3.786619 4.500842 4.525824 3.508256 15 H 4.536808 4.416069 5.175512 5.387404 3.897229 16 H 3.714071 4.079748 4.875706 4.316456 3.997197 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805554 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100299 2.523729 1.081483 0.000000 16 H 2.124364 2.516844 3.100299 1.082497 1.805553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081992 2.2480754 1.6573520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5856157330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720832453490E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160956 0.000018490 -0.000077281 2 1 0.000007205 -0.000002931 -0.000028967 3 1 0.000014066 0.000001347 -0.000004038 4 6 0.000337712 -0.000015340 0.000079191 5 1 0.000035937 0.000003241 0.000028690 6 6 0.000337675 0.000014933 0.000079157 7 6 0.000160910 -0.000018697 -0.000077280 8 1 0.000014054 -0.000001364 -0.000004045 9 1 0.000035925 -0.000003275 0.000028669 10 1 0.000007212 0.000002914 -0.000028947 11 6 -0.000474999 0.000172180 0.000003184 12 1 -0.000116963 -0.000114628 0.000254283 13 1 0.000036090 -0.000115990 -0.000255040 14 6 -0.000475173 -0.000171596 0.000003145 15 1 0.000036223 0.000115986 -0.000255023 16 1 -0.000116831 0.000114731 0.000254303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475173 RMS 0.000155796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248121814 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62121 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801957 -1.505754 0.655573 2 1 0 0.223034 -1.117213 1.481950 3 1 0 0.826394 -2.585002 0.623197 4 6 0 1.422911 -0.734968 -0.241033 5 1 0 1.991549 -1.186100 -1.060093 6 6 0 1.423792 0.733266 -0.241114 7 6 0 0.803787 1.504895 0.655423 8 1 0 0.829519 2.584110 0.622929 9 1 0 1.992950 1.183626 -1.060238 10 1 0 0.224421 1.117140 1.481859 11 6 0 -2.125111 0.664964 -0.429988 12 1 0 -1.569883 1.259254 -1.144704 13 1 0 -2.672106 1.263354 0.286008 14 6 0 -2.125859 -0.662524 -0.430089 15 1 0 -2.673528 -1.260406 0.285817 16 1 0 -1.571302 -1.257331 -1.144895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804413 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112065 3.097479 2.479511 1.094408 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 C 3.010649 2.809959 4.090086 2.490770 3.405178 8 H 4.090086 3.847795 5.169112 3.480635 4.289214 9 H 3.405177 3.858650 4.289214 2.162647 2.369727 10 H 2.809959 2.234353 3.847795 2.799114 3.858650 11 C 3.802392 3.513609 4.514738 3.818897 4.557451 12 H 4.063483 3.970070 4.862707 3.708148 4.320962 13 H 4.457988 3.934363 5.211818 4.586963 5.437049 14 C 3.234472 3.062668 3.677109 3.554541 4.198105 15 H 3.503700 3.137086 3.757371 4.163469 4.855918 16 H 2.989274 3.184272 3.261565 3.170984 3.564572 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 2.127287 1.080010 0.000000 9 H 1.094408 2.112065 2.479511 0.000000 10 H 2.134124 1.081210 1.804413 3.097478 0.000000 11 C 3.554581 3.234508 3.677171 4.198172 3.062666 12 H 3.170998 2.989165 3.261426 3.564636 3.184110 13 H 4.163560 3.503804 3.757564 4.856077 3.137085 14 C 3.818895 3.802482 4.514835 4.557405 3.513768 15 H 4.586983 4.458163 5.212032 5.437019 3.934634 16 H 3.708083 4.063506 4.862695 4.320802 3.970210 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081631 1.806060 0.000000 14 C 1.327488 2.124386 2.126073 0.000000 15 H 2.126074 3.100502 2.523761 1.081631 0.000000 16 H 2.124386 2.516585 3.100502 1.082718 1.806060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178224 2.2185368 1.6396746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4142991474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720017635570E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133449 0.000023312 -0.000093789 2 1 0.000006397 -0.000003576 -0.000033650 3 1 0.000011395 0.000001626 -0.000005169 4 6 0.000312619 -0.000019787 0.000079474 5 1 0.000032331 0.000004042 0.000032069 6 6 0.000312574 0.000019398 0.000079419 7 6 0.000133410 -0.000023474 -0.000093770 8 1 0.000011385 -0.000001639 -0.000005177 9 1 0.000032324 -0.000004065 0.000032031 10 1 0.000006396 0.000003554 -0.000033612 11 6 -0.000423997 0.000219467 0.000019863 12 1 -0.000161749 -0.000146410 0.000311320 13 1 0.000089553 -0.000148509 -0.000310100 14 6 -0.000424222 -0.000218948 0.000019821 15 1 0.000089720 0.000148451 -0.000310075 16 1 -0.000161584 0.000146558 0.000311347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424222 RMS 0.000162540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332926594 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88237 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806289 -1.505731 0.652475 2 1 0 0.219881 -1.117201 1.473617 3 1 0 0.831298 -2.584993 0.620581 4 6 0 1.435087 -0.734978 -0.238661 5 1 0 2.011150 -1.186110 -1.052537 6 6 0 1.435964 0.733262 -0.238744 7 6 0 0.808118 1.504867 0.652326 8 1 0 0.834418 2.584095 0.620311 9 1 0 2.012540 1.183613 -1.052689 10 1 0 0.221275 1.117130 1.473533 11 6 0 -2.140770 0.664966 -0.429122 12 1 0 -1.553540 1.259092 -1.118269 13 1 0 -2.719888 1.263407 0.261313 14 6 0 -2.141517 -0.662507 -0.429223 15 1 0 -2.721309 -1.260400 0.261122 16 1 0 -1.554957 -1.257189 -1.118460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804416 0.000000 4 C 1.335504 2.134178 2.127303 0.000000 5 H 2.112087 3.097555 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 C 3.010598 2.809943 4.090049 2.490753 3.405172 8 H 4.090049 3.847775 5.169089 3.480643 4.289238 9 H 3.405172 3.858704 4.289238 2.162657 2.369723 10 H 2.809943 2.234331 3.847775 2.799152 3.858704 11 C 3.816665 3.516988 4.527394 3.844849 4.588416 12 H 4.043337 3.938231 4.846446 3.698907 4.323233 13 H 4.500562 3.972306 5.248827 4.637600 5.487172 14 C 3.251255 3.066553 3.692651 3.582410 4.231704 15 H 3.557709 3.184533 3.808513 4.219180 4.911963 16 H 2.962003 3.144600 3.237521 3.160239 3.567424 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 2.127303 1.080023 0.000000 9 H 1.094424 2.112087 2.479567 0.000000 10 H 2.134178 1.081252 1.804416 3.097555 0.000000 11 C 3.582448 3.251293 3.692709 4.231762 3.066562 12 H 3.160253 2.961898 3.237381 3.567481 3.144449 13 H 4.219268 3.557812 3.808699 4.912112 3.184543 14 C 3.844844 3.816753 4.527486 4.588361 3.517154 15 H 4.637615 4.500733 5.249033 5.487133 3.972580 16 H 3.698838 4.043360 4.846431 4.323063 3.938377 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081763 1.806553 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516281 3.100684 1.082934 1.806553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286369 2.1914489 1.6230982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2622200511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719233056844E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114679 0.000026870 -0.000105046 2 1 0.000006207 -0.000004000 -0.000036668 3 1 0.000009528 0.000001811 -0.000005949 4 6 0.000291962 -0.000023089 0.000079473 5 1 0.000029190 0.000004610 0.000034364 6 6 0.000291911 0.000022717 0.000079398 7 6 0.000114649 -0.000027001 -0.000105007 8 1 0.000009519 -0.000001820 -0.000005958 9 1 0.000029182 -0.000004626 0.000034313 10 1 0.000006206 0.000003976 -0.000036616 11 6 -0.000385833 0.000261425 0.000031710 12 1 -0.000209843 -0.000174515 0.000356446 13 1 0.000144098 -0.000177462 -0.000354320 14 6 -0.000386104 -0.000260955 0.000031666 15 1 0.000144297 0.000177348 -0.000354288 16 1 -0.000209649 0.000174712 0.000356481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386104 RMS 0.000172975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419983467 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806239 -1.505729 0.652527 2 1 0 0.220164 -1.117198 1.473858 3 1 0 0.831220 -2.584992 0.620622 4 6 0 1.434721 -0.734978 -0.238786 5 1 0 2.010477 -1.186112 -1.052829 6 6 0 1.435598 0.733262 -0.238869 7 6 0 0.808068 1.504864 0.652378 8 1 0 0.834340 2.584093 0.620352 9 1 0 2.011867 1.183616 -1.052981 10 1 0 0.221558 1.117128 1.473773 11 6 0 -2.140380 0.664967 -0.429058 12 1 0 -1.552190 1.259070 -1.116208 13 1 0 -2.720461 1.263398 0.259366 14 6 0 -2.141127 -0.662508 -0.429159 15 1 0 -2.721881 -1.260390 0.259175 16 1 0 -1.553607 -1.257168 -1.116399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804389 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 C 3.010594 2.809924 4.090045 2.490735 3.405124 8 H 4.090045 3.847759 5.169086 3.480634 4.289205 9 H 3.405124 3.858609 4.289205 2.162641 2.369728 10 H 2.809924 2.234326 3.847758 2.799093 3.858609 11 C 3.816321 3.517011 4.527081 3.844137 4.587504 12 H 4.041624 3.936538 4.845001 3.696990 4.321519 13 H 4.501139 3.973601 5.249290 4.637585 5.486687 14 C 3.250851 3.066580 3.692267 3.581645 4.230714 15 H 3.558448 3.186156 3.809166 4.219166 4.911424 16 H 2.959688 3.142496 3.235391 3.158004 3.565359 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 2.127286 1.080024 0.000000 9 H 1.094387 2.112009 2.479506 0.000000 10 H 2.134102 1.081215 1.804389 3.097437 0.000000 11 C 3.581683 3.250889 3.692325 4.230772 3.066589 12 H 3.158018 2.959583 3.235251 3.565417 3.142345 13 H 4.219255 3.558551 3.809351 4.911573 3.186166 14 C 3.844132 3.816409 4.527173 4.587449 3.517177 15 H 4.637600 4.501310 5.249497 5.486647 3.973874 16 H 3.696921 4.041647 4.844985 4.321349 3.936684 11 12 13 14 15 11 C 0.000000 12 H 1.082173 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516239 3.099602 1.082173 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288429 2.1922252 1.6234934 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2735217835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719218218978E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103938 0.000000464 -0.000083733 2 1 -0.000007338 -0.000000017 -0.000018468 3 1 0.000009907 0.000000006 -0.000006030 4 6 0.000306586 -0.000000308 0.000059571 5 1 0.000041762 -0.000000004 0.000016385 6 6 0.000306495 -0.000000053 0.000059512 7 6 0.000103950 -0.000000605 -0.000083704 8 1 0.000009896 -0.000000019 -0.000006036 9 1 0.000041735 -0.000000044 0.000016365 10 1 -0.000007317 0.000000023 -0.000018451 11 6 -0.000389161 0.000000557 0.000027709 12 1 0.000037602 -0.000000793 0.000063620 13 1 -0.000103261 -0.000000294 -0.000059037 14 6 -0.000389142 -0.000000081 0.000027710 15 1 -0.000103258 0.000000422 -0.000059036 16 1 0.000037606 0.000000746 0.000063621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389161 RMS 0.000109864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626566 Magnitude of analytic gradient = 0.0007611614 Magnitude of difference = 0.0000048406 Angle between gradients (degrees)= 0.3462 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692784672 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14357 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810119 -1.505719 0.649052 2 1 0 0.216095 -1.117211 1.464769 3 1 0 0.835669 -2.584996 0.617616 4 6 0 1.447006 -0.734988 -0.236326 5 1 0 2.030673 -1.186117 -1.044788 6 6 0 1.447879 0.733258 -0.236412 7 6 0 0.811949 1.504849 0.648905 8 1 0 0.838784 2.584092 0.617343 9 1 0 2.032048 1.183598 -1.044951 10 1 0 0.217501 1.117143 1.464695 11 6 0 -2.155686 0.664968 -0.427895 12 1 0 -1.535989 1.258913 -1.088444 13 1 0 -2.767407 1.263466 0.233902 14 6 0 -2.156433 -0.662491 -0.427996 15 1 0 -2.768826 -1.260400 0.233711 16 1 0 -1.537404 -1.257032 -1.088634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081294 0.000000 3 H 1.080037 1.804421 0.000000 4 C 1.335495 2.134236 2.127318 0.000000 5 H 2.112106 3.097632 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 C 3.010569 2.809960 4.090034 2.490743 3.405171 8 H 4.090034 3.847793 5.169089 3.480657 4.289261 9 H 3.405171 3.858770 4.289261 2.162666 2.369716 10 H 2.809960 2.234354 3.847793 2.799204 3.858770 11 C 3.829843 3.519046 4.539116 3.869879 4.618731 12 H 4.020734 3.903160 4.828151 3.687818 4.324483 13 H 4.543063 4.010478 5.285835 4.687878 5.536883 14 C 3.266725 3.068911 3.707021 3.609261 4.264560 15 H 3.611307 3.231990 3.859317 4.274369 4.967420 16 H 2.931256 3.100674 3.210336 3.147326 3.569051 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 2.127318 1.080037 0.000000 9 H 1.094439 2.112106 2.479613 0.000000 10 H 2.134236 1.081294 1.804421 3.097631 0.000000 11 C 3.609295 3.266766 3.707076 4.264604 3.068937 12 H 3.147339 2.931157 3.210195 3.569097 3.100539 13 H 4.274453 3.611410 3.859494 4.967556 3.232017 14 C 3.869868 3.829931 4.539202 4.618663 3.519224 15 H 4.687888 4.543230 5.286033 5.536831 4.010758 16 H 3.687744 4.020758 4.828132 4.324300 3.903318 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126195 3.100793 2.523867 1.081840 0.000000 16 H 2.124367 2.515946 3.100793 1.083107 1.806933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403338 2.1662078 1.6073704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1250069511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718469827702E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103542 0.000029123 -0.000110668 2 1 0.000006564 -0.000004214 -0.000037973 3 1 0.000008360 0.000001914 -0.000006371 4 6 0.000274342 -0.000025251 0.000078909 5 1 0.000026377 0.000004948 0.000035489 6 6 0.000274279 0.000024882 0.000078803 7 6 0.000103527 -0.000029224 -0.000110602 8 1 0.000008351 -0.000001920 -0.000006382 9 1 0.000026374 -0.000004952 0.000035414 10 1 0.000006558 0.000004183 -0.000037897 11 6 -0.000358276 0.000285529 0.000038554 12 1 -0.000247186 -0.000190367 0.000374767 13 1 0.000186261 -0.000194217 -0.000372701 14 6 -0.000358572 -0.000285094 0.000038514 15 1 0.000186478 0.000194056 -0.000372664 16 1 -0.000246976 0.000190604 0.000374807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374807 RMS 0.000179114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462089518 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810075 -1.505717 0.649128 2 1 0 0.216459 -1.117209 1.465090 3 1 0 0.835595 -2.584995 0.617677 4 6 0 1.446565 -0.734989 -0.236485 5 1 0 2.029852 -1.186120 -1.045167 6 6 0 1.447439 0.733259 -0.236570 7 6 0 0.811905 1.504847 0.648981 8 1 0 0.838709 2.584090 0.617404 9 1 0 2.031228 1.183602 -1.045329 10 1 0 0.217865 1.117141 1.465015 11 6 0 -2.155232 0.664969 -0.427823 12 1 0 -1.534596 1.258889 -1.086148 13 1 0 -2.767899 1.263455 0.231728 14 6 0 -2.155979 -0.662492 -0.427924 15 1 0 -2.769319 -1.260388 0.231537 16 1 0 -1.536011 -1.257010 -1.086339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804393 0.000000 4 C 1.335460 2.134153 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 C 3.010564 2.809940 4.090030 2.490724 3.405119 8 H 4.090030 3.847776 5.169086 3.480647 4.289225 9 H 3.405119 3.858668 4.289225 2.162648 2.369722 10 H 2.809940 2.234350 3.847776 2.799141 3.858668 11 C 3.829457 3.519119 4.538764 3.869035 4.617637 12 H 4.018919 3.901391 4.826621 3.685756 4.322619 13 H 4.543614 4.011874 5.286274 4.687719 5.536180 14 C 3.266273 3.068995 3.706590 3.608355 4.263374 15 H 3.612011 3.233732 3.859933 4.274198 4.966641 16 H 2.928791 3.098465 3.208072 3.144920 3.566805 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 2.127299 1.080038 0.000000 9 H 1.094399 2.112021 2.479547 0.000000 10 H 2.134153 1.081255 1.804393 3.097504 0.000000 11 C 3.608390 3.266314 3.706645 4.263419 3.069020 12 H 3.144933 2.928692 3.207932 3.566852 3.098330 13 H 4.274282 3.612114 3.860110 4.966777 3.233758 14 C 3.869025 3.829545 4.538850 4.617570 3.519296 15 H 4.687728 4.543781 5.286471 5.536129 4.012154 16 H 3.685682 4.018942 4.826602 4.322437 3.901548 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515899 3.099612 1.082276 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405158 2.1670888 1.6078298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1375935938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718452339310E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091384 0.000000234 -0.000086921 2 1 -0.000007910 -0.000000070 -0.000018637 3 1 0.000008739 -0.000000015 -0.000006395 4 6 0.000290831 -0.000000341 0.000057126 5 1 0.000040067 0.000000006 0.000016169 6 6 0.000290718 0.000000001 0.000057048 7 6 0.000091417 -0.000000359 -0.000086875 8 1 0.000008728 0.000000003 -0.000006401 9 1 0.000040032 -0.000000051 0.000016142 10 1 -0.000007880 0.000000077 -0.000018612 11 6 -0.000361953 0.000000736 0.000033289 12 1 0.000037669 -0.000000950 0.000068693 13 1 -0.000098794 -0.000000439 -0.000063311 14 6 -0.000361932 -0.000000295 0.000033299 15 1 -0.000098790 0.000000562 -0.000063309 16 1 0.000037673 0.000000901 0.000068695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361953 RMS 0.000103707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007207113 Magnitude of analytic gradient = 0.0007185037 Magnitude of difference = 0.0000063833 Angle between gradients (degrees)= 0.4769 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765593071 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40479 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813723 -1.505716 0.645481 2 1 0 0.212174 -1.117243 1.455736 3 1 0 0.839776 -2.585009 0.614466 4 6 0 1.458705 -0.734999 -0.234015 5 1 0 2.049936 -1.186124 -1.036983 6 6 0 1.459573 0.733255 -0.234104 7 6 0 0.815555 1.504841 0.645337 8 1 0 0.842884 2.584099 0.614190 9 1 0 2.051291 1.183583 -1.037161 10 1 0 0.213597 1.117179 1.455675 11 6 0 -2.170172 0.664970 -0.426494 12 1 0 -1.518488 1.258725 -1.055963 13 1 0 -2.814035 1.263526 0.204121 14 6 0 -2.170917 -0.662475 -0.426594 15 1 0 -2.815453 -1.260402 0.203931 16 1 0 -1.519901 -1.256867 -1.056153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080053 1.804427 0.000000 4 C 1.335485 2.134293 2.127330 0.000000 5 H 2.112120 3.097703 2.479648 1.094452 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162674 7 C 3.010558 2.810008 4.090039 2.490740 3.405171 8 H 4.090039 3.847847 5.169109 3.480675 4.289281 9 H 3.405171 3.858845 4.289281 2.162674 2.369708 10 H 2.810007 2.234422 3.847847 2.799269 3.858846 11 C 3.842478 3.520602 4.550357 3.894317 4.648500 12 H 3.997031 3.866400 4.808954 3.676168 4.325655 13 H 4.585208 4.048770 5.322588 4.737338 5.585637 14 C 3.281536 3.070685 3.720782 3.635451 4.296788 15 H 3.664159 3.279334 3.909453 4.328541 5.021692 16 H 2.898842 3.054368 3.181667 3.133744 3.570589 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 2.127330 1.080053 0.000000 9 H 1.094452 2.112119 2.479647 0.000000 10 H 2.134293 1.081335 1.804427 3.097702 0.000000 11 C 3.635481 3.281581 3.720832 4.296815 3.070734 12 H 3.133755 2.898750 3.181526 3.570619 3.054256 13 H 4.328620 3.664264 3.909620 5.021809 3.279384 14 C 3.894300 3.842566 4.550437 4.648415 3.520797 15 H 4.737340 4.585371 5.322775 5.585568 4.049061 16 H 3.676087 3.997056 4.808931 4.325456 3.866573 11 12 13 14 15 11 C 0.000000 12 H 1.083267 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126236 0.000000 15 H 2.126237 3.100879 2.523929 1.081899 0.000000 16 H 2.124330 2.515592 3.100880 1.083267 1.807284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525804 2.1421472 1.5921961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9971329417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717730124415E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098724 0.000029365 -0.000109803 2 1 0.000007103 -0.000004136 -0.000037089 3 1 0.000007802 0.000001878 -0.000006409 4 6 0.000258954 -0.000025640 0.000076968 5 1 0.000024090 0.000004946 0.000034958 6 6 0.000258870 0.000025268 0.000076823 7 6 0.000098728 -0.000029439 -0.000109706 8 1 0.000007792 -0.000001882 -0.000006423 9 1 0.000024092 -0.000004940 0.000034854 10 1 0.000007091 0.000004099 -0.000036985 11 6 -0.000339322 0.000303395 0.000040356 12 1 -0.000283889 -0.000201958 0.000380861 13 1 0.000226521 -0.000206883 -0.000379835 14 6 -0.000339634 -0.000302985 0.000040316 15 1 0.000226748 0.000206673 -0.000379792 16 1 -0.000283670 0.000202239 0.000380906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380906 RMS 0.000184079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511623171 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813682 -1.505714 0.645580 2 1 0 0.212602 -1.117242 1.456132 3 1 0 0.839701 -2.585008 0.614546 4 6 0 1.458204 -0.734999 -0.234201 5 1 0 2.048996 -1.186126 -1.037437 6 6 0 1.459072 0.733256 -0.234290 7 6 0 0.815514 1.504839 0.645436 8 1 0 0.842810 2.584099 0.614270 9 1 0 2.050352 1.183586 -1.037614 10 1 0 0.214025 1.117177 1.456070 11 6 0 -2.169664 0.664970 -0.426419 12 1 0 -1.517074 1.258701 -1.053450 13 1 0 -2.814449 1.263514 0.201724 14 6 0 -2.170410 -0.662476 -0.426519 15 1 0 -2.815867 -1.260389 0.201534 16 1 0 -1.518487 -1.256845 -1.053639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804399 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097575 2.479580 1.094413 0.000000 6 C 2.490720 2.799206 3.480664 1.468256 2.162657 7 C 3.010554 2.809990 4.090036 2.490721 3.405119 8 H 4.090036 3.847833 5.169108 3.480664 4.289244 9 H 3.405119 3.858744 4.289244 2.162657 2.369713 10 H 2.809990 2.234420 3.847832 2.799207 3.858744 11 C 3.842058 3.520720 4.549973 3.893365 4.647257 12 H 3.995137 3.864568 4.807360 3.674002 4.323690 13 H 4.585735 4.050256 5.323003 4.737051 5.584743 14 C 3.281044 3.070819 3.720312 3.634431 4.295442 15 H 3.664831 3.281178 3.910035 4.328231 5.020703 16 H 2.896255 3.052066 3.179294 3.131213 3.568221 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 2.127311 1.080054 0.000000 9 H 1.094413 2.112034 2.479579 0.000000 10 H 2.134211 1.081296 1.804399 3.097575 0.000000 11 C 3.634461 3.281088 3.720361 4.295470 3.070868 12 H 3.131224 2.896164 3.179154 3.568252 3.051954 13 H 4.328310 3.664935 3.910202 5.020821 3.281227 14 C 3.893348 3.842146 4.550053 4.647173 3.520914 15 H 4.737053 4.585898 5.323190 5.584675 4.050546 16 H 3.673921 3.995162 4.807338 4.323492 3.864741 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523903 1.081002 0.000000 16 H 2.123867 2.515547 3.099623 1.082386 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527344 2.1431079 1.5927058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0106922161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717710562585E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086366 0.000000042 -0.000085080 2 1 -0.000007358 -0.000000121 -0.000018008 3 1 0.000008185 -0.000000032 -0.000006361 4 6 0.000276135 -0.000000375 0.000054895 5 1 0.000037966 0.000000014 0.000015597 6 6 0.000275992 0.000000053 0.000054792 7 6 0.000086426 -0.000000160 -0.000085013 8 1 0.000008172 0.000000021 -0.000006369 9 1 0.000037920 -0.000000056 0.000015562 10 1 -0.000007318 0.000000127 -0.000017975 11 6 -0.000343231 0.000000957 0.000033681 12 1 0.000034344 -0.000001100 0.000071057 13 1 -0.000092370 -0.000000620 -0.000065769 14 6 -0.000343210 -0.000000541 0.000033697 15 1 -0.000092366 0.000000736 -0.000065767 16 1 0.000034348 0.000001055 0.000071060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343231 RMS 0.000098765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871588 Magnitude of analytic gradient = 0.0006842621 Magnitude of difference = 0.0000079428 Angle between gradients (degrees)= 0.6180 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822005810 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66600 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817415 -1.505721 0.641938 2 1 0 0.208620 -1.117297 1.446837 3 1 0 0.843922 -2.585031 0.611297 4 6 0 1.470295 -0.735010 -0.231701 5 1 0 2.068861 -1.186131 -1.029238 6 6 0 1.471156 0.733253 -0.231796 7 6 0 0.819251 1.504841 0.641797 8 1 0 0.847023 2.584115 0.611016 9 1 0 2.070189 1.183568 -1.029436 10 1 0 0.210068 1.117235 1.446795 11 6 0 -2.184642 0.664972 -0.425117 12 1 0 -1.502466 1.258540 -1.021801 13 1 0 -2.859182 1.263584 0.172539 14 6 0 -2.185387 -0.662459 -0.425216 15 1 0 -2.860599 -1.260403 0.172350 16 1 0 -1.503877 -1.256704 -1.021989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080070 1.804433 0.000000 4 C 1.335475 2.134351 2.127337 0.000000 5 H 2.112128 3.097770 2.479668 1.094466 0.000000 6 C 2.490741 2.799346 3.480695 1.468264 2.162683 7 C 3.010563 2.810083 4.090060 2.490741 3.405174 8 H 4.090060 3.847936 5.169147 3.480695 4.289298 9 H 3.405174 3.858931 4.289298 2.162683 2.369699 10 H 2.810083 2.234533 3.847935 2.799346 3.858931 11 C 3.855238 3.522555 4.561674 3.918663 4.678015 12 H 3.973791 3.829699 4.790155 3.665489 4.327915 13 H 4.626744 4.087034 5.358855 4.785621 5.633026 14 C 3.296472 3.072902 3.734615 3.661519 4.328706 15 H 3.715976 3.326395 3.958634 4.381317 5.074337 16 H 2.866890 3.007853 3.153448 3.121285 3.573442 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 2.127337 1.080070 0.000000 9 H 1.094466 2.112127 2.479667 0.000000 10 H 2.134351 1.081372 1.804432 3.097769 0.000000 11 C 3.661542 3.296522 3.734659 4.328709 3.072984 12 H 3.121292 2.866808 3.153306 3.573449 3.007774 13 H 4.381389 3.716084 3.958791 5.074430 3.326476 14 C 3.918638 3.855328 4.561746 4.677908 3.522775 15 H 4.785614 4.626905 5.359031 5.632935 4.087343 16 H 3.665400 3.973819 4.790128 4.327693 3.829894 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807526 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126253 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515245 3.100903 1.083383 1.807526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650072 2.1184733 1.5772034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8720162377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717020126460E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099055 0.000028154 -0.000102916 2 1 0.000007896 -0.000003847 -0.000034467 3 1 0.000007729 0.000001765 -0.000006072 4 6 0.000244213 -0.000024718 0.000073724 5 1 0.000022009 0.000004696 0.000033072 6 6 0.000244102 0.000024338 0.000073530 7 6 0.000099080 -0.000028205 -0.000102783 8 1 0.000007719 -0.000001766 -0.000006090 9 1 0.000022016 -0.000004678 0.000032935 10 1 0.000007877 0.000003801 -0.000034329 11 6 -0.000326383 0.000305835 0.000037223 12 1 -0.000307263 -0.000203089 0.000365969 13 1 0.000252731 -0.000209024 -0.000366521 14 6 -0.000326699 -0.000305442 0.000037186 15 1 0.000252959 0.000208782 -0.000366477 16 1 -0.000307044 0.000203399 0.000366012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366521 RMS 0.000182882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552983030 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817372 -1.505720 0.642049 2 1 0 0.209083 -1.117298 1.447281 3 1 0 0.843843 -2.585031 0.611384 4 6 0 1.469756 -0.735011 -0.231909 5 1 0 2.067851 -1.186132 -1.029747 6 6 0 1.470618 0.733254 -0.232004 7 6 0 0.819208 1.504840 0.641908 8 1 0 0.846945 2.584116 0.611103 9 1 0 2.069180 1.183571 -1.029945 10 1 0 0.210529 1.117236 1.447239 11 6 0 -2.184097 0.664972 -0.425032 12 1 0 -1.501038 1.258520 -1.019109 13 1 0 -2.859543 1.263571 0.169971 14 6 0 -2.184842 -0.662460 -0.425131 15 1 0 -2.860959 -1.260389 0.169782 16 1 0 -1.502449 -1.256685 -1.019297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080071 1.804407 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480684 1.468265 2.162667 7 C 3.010560 2.810068 4.090059 2.490723 3.405124 8 H 4.090059 3.847924 5.169147 3.480684 4.289262 9 H 3.405125 3.858835 4.289263 2.162667 2.369704 10 H 2.810068 2.234534 3.847924 2.799287 3.858835 11 C 3.854787 3.522691 4.561260 3.917639 4.676679 12 H 3.971837 3.827807 4.788513 3.663259 4.325899 13 H 4.627260 4.088585 5.359258 4.785256 5.632014 14 C 3.295945 3.073058 3.734110 3.660422 4.327261 15 H 3.716631 3.328309 3.959198 4.380922 5.073219 16 H 2.864203 3.005459 3.150985 3.118674 3.571012 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 2.127319 1.080071 0.000000 9 H 1.094428 2.112045 2.479601 0.000000 10 H 2.134273 1.081335 1.804407 3.097648 0.000000 11 C 3.660446 3.295994 3.734154 4.327266 3.073138 12 H 3.118682 2.864121 3.150844 3.571021 3.005378 13 H 4.380994 3.716738 3.959355 5.073314 3.328389 14 C 3.917614 3.854877 4.561334 4.676573 3.522909 15 H 4.785249 4.627421 5.359434 5.631924 4.088892 16 H 3.663170 3.971865 4.788487 4.325679 3.828001 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805401 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099637 2.523961 1.081007 0.000000 16 H 2.123808 2.515205 3.099637 1.082496 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651378 2.1194818 1.5777447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8860476608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717000400615E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087405 -0.000000095 -0.000078335 2 1 -0.000005837 -0.000000160 -0.000016582 3 1 0.000008120 -0.000000044 -0.000005936 4 6 0.000261181 -0.000000395 0.000052479 5 1 0.000035368 0.000000017 0.000014616 6 6 0.000261002 0.000000091 0.000052344 7 6 0.000087494 -0.000000021 -0.000078245 8 1 0.000008105 0.000000033 -0.000005946 9 1 0.000035310 -0.000000057 0.000014570 10 1 -0.000005785 0.000000165 -0.000016539 11 6 -0.000330301 0.000001199 0.000029361 12 1 0.000028221 -0.000001219 0.000070079 13 1 -0.000084113 -0.000000811 -0.000065664 14 6 -0.000330285 -0.000000801 0.000029378 15 1 -0.000084109 0.000000918 -0.000065661 16 1 0.000028225 0.000001180 0.000070082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330301 RMS 0.000094344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569601 Magnitude of analytic gradient = 0.0006536310 Magnitude of difference = 0.0000090743 Angle between gradients (degrees)= 0.7381 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855982184 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92715 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821487 -1.505731 0.638591 2 1 0 0.205908 -1.117369 1.438386 3 1 0 0.848390 -2.585058 0.608267 4 6 0 1.481865 -0.735023 -0.229379 5 1 0 2.087354 -1.186138 -1.021692 6 6 0 1.482717 0.733252 -0.229480 7 6 0 0.823328 1.504846 0.638454 8 1 0 0.851482 2.584137 0.607980 9 1 0 2.088645 1.183555 -1.021919 10 1 0 0.207388 1.117309 1.438372 11 6 0 -2.199470 0.664974 -0.423937 12 1 0 -1.489013 1.258372 -0.986970 13 1 0 -2.902504 1.263635 0.139823 14 6 0 -2.200214 -0.662443 -0.424036 15 1 0 -2.903919 -1.260400 0.139636 16 1 0 -1.490423 -1.256554 -0.987156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080088 1.804437 0.000000 4 C 1.335463 2.134407 2.127339 0.000000 5 H 2.112131 3.097830 2.479672 1.094478 0.000000 6 C 2.490746 2.799431 3.480714 1.468275 2.162694 7 C 3.010578 2.810179 4.090093 2.490746 3.405179 8 H 4.090093 3.848050 5.169196 3.480715 4.289311 9 H 3.405179 3.859022 4.289311 2.162694 2.369694 10 H 2.810179 2.234678 3.848049 2.799431 3.859022 11 C 3.868734 3.525739 4.573576 3.943358 4.707524 12 H 3.952357 3.794635 4.772859 3.657005 4.332117 13 H 4.667577 4.125248 5.394542 4.832560 5.678837 14 C 3.312249 3.076524 3.749144 3.687936 4.360584 15 H 3.766669 3.373165 4.006764 4.432528 5.125135 16 H 2.837265 2.963135 3.127354 3.111385 3.578636 6 7 8 9 10 6 C 0.000000 7 C 1.335463 0.000000 8 H 2.127339 1.080088 0.000000 9 H 1.094478 2.112130 2.479672 0.000000 10 H 2.134407 1.081404 1.804437 3.097829 0.000000 11 C 3.687950 3.312306 3.749179 4.360555 3.076649 12 H 3.111385 2.837194 3.127208 3.578611 2.963099 13 H 4.432590 3.766781 4.006907 5.125195 3.373288 14 C 3.943323 3.868829 4.573640 4.707386 3.525994 15 H 4.832543 4.667738 5.394706 5.678717 4.125585 16 H 3.656906 3.952389 4.772828 4.331867 3.794862 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126247 3.100873 2.524036 1.081887 0.000000 16 H 2.124201 2.514926 3.100873 1.083455 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772286 2.0945160 1.5620807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7434782997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716349767681E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102519 0.000025549 -0.000090759 2 1 0.000008674 -0.000003369 -0.000030349 3 1 0.000007981 0.000001582 -0.000005402 4 6 0.000229141 -0.000022504 0.000068854 5 1 0.000020135 0.000004211 0.000029890 6 6 0.000228991 0.000022112 0.000068600 7 6 0.000102569 -0.000025575 -0.000090587 8 1 0.000007971 -0.000001581 -0.000005426 9 1 0.000020148 -0.000004180 0.000029711 10 1 0.000008645 0.000003314 -0.000030173 11 6 -0.000316435 0.000295143 0.000029980 12 1 -0.000316293 -0.000195431 0.000335279 13 1 0.000264283 -0.000202087 -0.000337455 14 6 -0.000316751 -0.000294764 0.000029941 15 1 0.000264504 0.000201831 -0.000337416 16 1 -0.000316081 0.000195749 0.000335313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337455 RMS 0.000175929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580015562 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821437 -1.505731 0.638700 2 1 0 0.206363 -1.117371 1.438841 3 1 0 0.848303 -2.585059 0.608347 4 6 0 1.481323 -0.735023 -0.229596 5 1 0 2.086344 -1.186140 -1.022219 6 6 0 1.482175 0.733253 -0.229698 7 6 0 0.823277 1.504846 0.638563 8 1 0 0.851395 2.584138 0.608061 9 1 0 2.087637 1.183558 -1.022445 10 1 0 0.207841 1.117311 1.438825 11 6 0 -2.198914 0.664974 -0.423841 12 1 0 -1.487608 1.258355 -0.984166 13 1 0 -2.902824 1.263622 0.137158 14 6 0 -2.199659 -0.662444 -0.423940 15 1 0 -2.904239 -1.260386 0.136971 16 1 0 -1.489018 -1.256540 -0.984353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080090 1.804415 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097721 2.479611 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162679 7 C 3.010577 2.810169 4.090093 2.490730 3.405134 8 H 4.090094 3.848043 5.169199 3.480705 4.289278 9 H 3.405134 3.858937 4.289279 2.162679 2.369698 10 H 2.810169 2.234683 3.848043 2.799380 3.858937 11 C 3.868265 3.525861 4.573146 3.942318 4.706178 12 H 3.950387 3.792700 4.771207 3.654789 4.330143 13 H 4.668081 4.126808 5.394935 4.832167 5.677789 14 C 3.311700 3.076662 3.748618 3.686823 4.359130 15 H 3.767305 3.375080 4.007309 4.432103 5.123978 16 H 2.834537 2.960667 3.124856 3.108788 3.576255 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 2.127322 1.080090 0.000000 9 H 1.094444 2.112056 2.479610 0.000000 10 H 2.134337 1.081371 1.804415 3.097721 0.000000 11 C 3.686837 3.311756 3.748653 4.359103 3.076784 12 H 3.108789 2.834466 3.124712 3.576232 2.960629 13 H 4.432165 3.767417 4.007453 5.124041 3.375201 14 C 3.942283 3.868359 4.573210 4.706042 3.526113 15 H 4.832149 4.668242 5.395098 5.677670 4.127143 16 H 3.654691 3.950420 4.771176 4.329895 3.792926 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805611 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514895 3.099653 1.082600 1.805611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773488 2.0955249 1.5626250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7574031225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716331553556E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092394 -0.000000168 -0.000067513 2 1 -0.000003634 -0.000000179 -0.000014480 3 1 0.000008381 -0.000000049 -0.000005175 4 6 0.000244949 -0.000000389 0.000049500 5 1 0.000032285 0.000000015 0.000013233 6 6 0.000244722 0.000000105 0.000049322 7 6 0.000092514 0.000000049 -0.000067400 8 1 0.000008361 0.000000037 -0.000005189 9 1 0.000032210 -0.000000050 0.000013173 10 1 -0.000003566 0.000000181 -0.000014424 11 6 -0.000320127 0.000001369 0.000021469 12 1 0.000020482 -0.000001253 0.000065799 13 1 -0.000074669 -0.000000945 -0.000062797 14 6 -0.000320119 -0.000000986 0.000021477 15 1 -0.000074667 0.000001041 -0.000062795 16 1 0.000020485 0.000001223 0.000065800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320127 RMS 0.000089960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265356 Magnitude of analytic gradient = 0.0006232634 Magnitude of difference = 0.0000093258 Angle between gradients (degrees)= 0.8007 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872965402 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18822 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826171 -1.505743 0.635588 2 1 0 0.204415 -1.117452 1.430661 3 1 0 0.853407 -2.585088 0.605520 4 6 0 1.493476 -0.735035 -0.227049 5 1 0 2.105320 -1.186149 -1.014481 6 6 0 1.494314 0.733251 -0.227161 7 6 0 0.828018 1.504852 0.635457 8 1 0 0.856486 2.584160 0.605224 9 1 0 2.106561 1.183546 -1.014749 10 1 0 0.205941 1.117393 1.430683 11 6 0 -2.214943 0.664976 -0.423102 12 1 0 -1.478911 1.258229 -0.952485 13 1 0 -2.943778 1.263677 0.106719 14 6 0 -2.215687 -0.662427 -0.423201 15 1 0 -2.945193 -1.260389 0.106531 16 1 0 -1.480321 -1.256427 -0.952672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 H 1.080107 1.804440 0.000000 4 C 1.335451 2.134460 2.127335 0.000000 5 H 2.112130 3.097883 2.479662 1.094489 0.000000 6 C 2.490752 2.799520 3.480732 1.468287 2.162706 7 C 3.010595 2.810286 4.090128 2.490752 3.405185 8 H 4.090128 3.848178 5.169249 3.480732 4.289320 9 H 3.405185 3.859116 4.289320 2.162706 2.369694 10 H 2.810285 2.234845 3.848177 2.799520 3.859116 11 C 3.883454 3.530833 4.586475 3.968732 4.737200 12 H 3.933817 3.762556 4.757959 3.651636 4.338841 13 H 4.707643 4.163378 5.429586 4.878060 5.722947 14 C 3.329431 3.082328 3.764868 3.715055 4.392607 15 H 3.816187 3.419617 4.053786 4.482081 5.173960 16 H 2.811518 2.921973 3.104769 3.105132 3.586863 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 2.127335 1.080107 0.000000 9 H 1.094489 2.112129 2.479661 0.000000 10 H 2.134460 1.081429 1.804439 3.097882 0.000000 11 C 3.715056 3.329497 3.764890 4.392533 3.082512 12 H 3.105119 2.811460 3.104615 3.586790 2.921995 13 H 4.482129 3.816304 4.053910 5.173976 3.419796 14 C 3.968684 3.883555 4.586528 4.737021 3.531137 15 H 4.878030 4.707807 5.429735 5.722788 4.163756 16 H 3.651525 3.933859 4.757922 4.338553 3.762829 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807700 0.000000 14 C 1.327404 2.124124 2.126219 0.000000 15 H 2.126219 3.100796 2.524066 1.081829 0.000000 16 H 2.124124 2.514656 3.100796 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888812 2.0697990 1.5466113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6065817976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715727534073E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106662 0.000021962 -0.000075181 2 1 0.000009237 -0.000002781 -0.000025351 3 1 0.000008343 0.000001360 -0.000004506 4 6 0.000212923 -0.000019351 0.000062423 5 1 0.000018388 0.000003571 0.000025786 6 6 0.000212722 0.000018938 0.000062089 7 6 0.000106740 -0.000021957 -0.000074964 8 1 0.000008331 -0.000001357 -0.000004538 9 1 0.000018409 -0.000003523 0.000025556 10 1 0.000009199 0.000002717 -0.000025127 11 6 -0.000306051 0.000273188 0.000020269 12 1 -0.000309919 -0.000180394 0.000293950 13 1 0.000260447 -0.000187233 -0.000297310 14 6 -0.000306373 -0.000272823 0.000020223 15 1 0.000260658 0.000186989 -0.000297285 16 1 -0.000309717 0.000180695 0.000293965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309919 RMS 0.000163791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587912911 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826111 -1.505744 0.635682 2 1 0 0.204827 -1.117456 1.431088 3 1 0 0.853311 -2.585090 0.605584 4 6 0 1.492960 -0.735035 -0.227264 5 1 0 2.104370 -1.186150 -1.014993 6 6 0 1.493799 0.733252 -0.227376 7 6 0 0.827958 1.504853 0.635552 8 1 0 0.856391 2.584163 0.605289 9 1 0 2.105614 1.183548 -1.015259 10 1 0 0.206349 1.117397 1.431109 11 6 0 -2.214402 0.664976 -0.422994 12 1 0 -1.477560 1.258217 -0.949636 13 1 0 -2.944076 1.263664 0.104029 14 6 0 -2.215146 -0.662428 -0.423092 15 1 0 -2.945491 -1.260375 0.103841 16 1 0 -1.478970 -1.256417 -0.949823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.080108 1.804422 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097790 2.479608 1.094460 0.000000 6 C 2.490739 2.799477 3.480724 1.468288 2.162693 7 C 3.010597 2.810280 4.090131 2.490739 3.405147 8 H 4.090132 3.848177 5.169254 3.480724 4.289291 9 H 3.405147 3.859045 4.289292 2.162693 2.369698 10 H 2.810280 2.234853 3.848176 2.799478 3.859045 11 C 3.882981 3.530914 4.586040 3.967730 4.735919 12 H 3.931871 3.760598 4.756330 3.649502 4.336983 13 H 4.708140 4.164901 5.429973 4.877688 5.721941 14 C 3.328878 3.082419 3.764337 3.713984 4.391225 15 H 3.816810 3.421478 4.054320 4.481680 5.172852 16 H 2.808805 2.919455 3.102289 3.102627 3.584621 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127320 1.080108 0.000000 9 H 1.094461 2.112065 2.479608 0.000000 10 H 2.134401 1.081402 1.804421 3.097790 0.000000 11 C 3.713985 3.328944 3.764361 4.391154 3.082600 12 H 3.102615 2.808747 3.102136 3.584552 2.919474 13 H 4.481729 3.816926 4.054445 5.172870 3.421654 14 C 3.967682 3.883081 4.586094 4.735742 3.531215 15 H 4.877658 4.708303 5.430122 5.721783 4.165278 16 H 3.649392 3.931913 4.756294 4.336698 3.760868 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125800 3.099668 2.524039 1.081019 0.000000 16 H 2.123714 2.514634 3.099668 1.082693 1.805798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890039 2.0707631 1.5471317 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6198670898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715712019832E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098607 -0.000000164 -0.000054267 2 1 -0.000001153 -0.000000176 -0.000011968 3 1 0.000008754 -0.000000045 -0.000004200 4 6 0.000226823 -0.000000358 0.000045719 5 1 0.000028831 0.000000007 0.000011547 6 6 0.000226533 0.000000094 0.000045485 7 6 0.000098765 0.000000042 -0.000054130 8 1 0.000008730 0.000000034 -0.000004218 9 1 0.000028735 -0.000000039 0.000011468 10 1 -0.000001066 0.000000176 -0.000011895 11 6 -0.000309420 0.000001447 0.000011858 12 1 0.000012588 -0.000001210 0.000059156 13 1 -0.000064939 -0.000001003 -0.000057774 14 6 -0.000309434 -0.000001081 0.000011843 15 1 -0.000064940 0.000001086 -0.000057777 16 1 0.000012587 0.000001189 0.000059153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309434 RMS 0.000085255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934516 Magnitude of analytic gradient = 0.0005906612 Magnitude of difference = 0.0000087804 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869061538 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44922 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831594 -1.505753 0.633039 2 1 0 0.204380 -1.117537 1.423876 3 1 0 0.859102 -2.585115 0.603172 4 6 0 1.505114 -0.735048 -0.224736 5 1 0 2.122626 -1.186163 -1.007746 6 6 0 1.505934 0.733251 -0.224863 7 6 0 0.833452 1.504855 0.632917 8 1 0 0.862165 2.584181 0.602862 9 1 0 2.123795 1.183540 -1.008071 10 1 0 0.205969 1.117478 1.423951 11 6 0 -2.231178 0.664980 -0.422701 12 1 0 -1.472408 1.258116 -0.919083 13 1 0 -2.982970 1.263708 0.073815 14 6 0 -2.231924 -0.662412 -0.422802 15 1 0 -2.984388 -1.260370 0.073623 16 1 0 -1.473821 -1.256325 -0.919274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081449 0.000000 3 H 1.080126 1.804439 0.000000 4 C 1.335437 2.134509 2.127325 0.000000 5 H 2.112126 3.097928 2.479640 1.094500 0.000000 6 C 2.490756 2.799607 3.480745 1.468299 2.162721 7 C 3.010608 2.810390 4.090159 2.490756 3.405190 8 H 4.090159 3.848306 5.169297 3.480745 4.289325 9 H 3.405190 3.859207 4.289325 2.162721 2.369703 10 H 2.810389 2.235016 3.848305 2.799607 3.859207 11 C 3.899646 3.538242 4.600583 3.994890 4.767034 12 H 3.918734 3.734274 4.745906 3.649720 4.348175 13 H 4.746951 4.201452 5.463989 4.922099 5.765306 14 C 3.348308 3.090782 3.782043 3.742988 4.424768 15 H 3.864568 3.465809 4.099731 4.529968 5.220772 16 H 2.790490 2.885476 3.086431 3.102929 3.598219 6 7 8 9 10 6 C 0.000000 7 C 1.335437 0.000000 8 H 2.127325 1.080126 0.000000 9 H 1.094499 2.112125 2.479640 0.000000 10 H 2.134508 1.081448 1.804438 3.097927 0.000000 11 C 3.742967 3.348384 3.782047 4.424631 3.091045 12 H 3.102893 2.790443 3.086259 3.598077 2.885574 13 H 4.529995 3.864690 4.099829 5.220724 3.466062 14 C 3.994826 3.899758 4.600623 4.766798 3.538619 15 H 4.922054 4.747124 5.464123 5.765094 4.201896 16 H 3.649597 3.918791 4.745863 4.347835 3.734613 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081756 1.807671 0.000000 14 C 1.327391 2.124049 2.126179 0.000000 15 H 2.126179 3.100697 2.524079 1.081756 0.000000 16 H 2.124049 2.514441 3.100697 1.083484 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996797 2.0441629 1.5307356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4588250840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715158458665E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109166 0.000017812 -0.000058439 2 1 0.000009405 -0.000002160 -0.000020089 3 1 0.000008612 0.000001117 -0.000003526 4 6 0.000195297 -0.000015647 0.000054725 5 1 0.000016754 0.000002854 0.000021214 6 6 0.000195027 0.000015211 0.000054292 7 6 0.000109279 -0.000017767 -0.000058174 8 1 0.000008596 -0.000001112 -0.000003568 9 1 0.000016781 -0.000002789 0.000020922 10 1 0.000009358 0.000002085 -0.000019809 11 6 -0.000292459 0.000245867 0.000010200 12 1 -0.000293095 -0.000162024 0.000250192 13 1 0.000246384 -0.000168479 -0.000254126 14 6 -0.000292809 -0.000245521 0.000010135 15 1 0.000246593 0.000168276 -0.000254126 16 1 -0.000292890 0.000162276 0.000250178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293095 RMS 0.000148993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573592107 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831527 -1.505755 0.633114 2 1 0 0.204730 -1.117544 1.424255 3 1 0 0.859001 -2.585118 0.603215 4 6 0 1.504648 -0.735048 -0.224938 5 1 0 2.121778 -1.186163 -1.008216 6 6 0 1.505469 0.733251 -0.225064 7 6 0 0.833384 1.504857 0.632992 8 1 0 0.862065 2.584184 0.602906 9 1 0 2.122952 1.183541 -1.008539 10 1 0 0.206316 1.117484 1.424327 11 6 0 -2.230676 0.664980 -0.422585 12 1 0 -1.471155 1.258108 -0.916266 13 1 0 -2.983246 1.263696 0.071173 14 6 0 -2.231422 -0.662412 -0.422686 15 1 0 -2.984664 -1.260358 0.070982 16 1 0 -1.472568 -1.256319 -0.916458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081427 0.000000 3 H 1.080127 1.804426 0.000000 4 C 1.335416 2.134462 2.127312 0.000000 5 H 2.112073 3.097854 2.479595 1.094477 0.000000 6 C 2.490746 2.799574 3.480739 1.468300 2.162710 7 C 3.010613 2.810390 4.090164 2.490746 3.405160 8 H 4.090165 3.848311 5.169304 3.480739 4.289302 9 H 3.405160 3.859152 4.289303 2.162710 2.369705 10 H 2.810389 2.235028 3.848310 2.799575 3.859152 11 C 3.899189 3.538278 4.600164 3.993969 4.765874 12 H 3.916869 3.732339 4.744349 3.647741 4.346503 13 H 4.747434 4.202895 5.464367 4.921773 5.764388 14 C 3.347775 3.090821 3.781533 3.742005 4.423518 15 H 3.865168 3.467561 4.100247 4.529618 5.219763 16 H 2.787875 2.882971 3.084044 3.100603 3.596202 6 7 8 9 10 6 C 0.000000 7 C 1.335416 0.000000 8 H 2.127312 1.080127 0.000000 9 H 1.094477 2.112073 2.479595 0.000000 10 H 2.134461 1.081427 1.804425 3.097853 0.000000 11 C 3.741986 3.347851 3.781537 4.423384 3.091080 12 H 3.100568 2.787828 3.083873 3.596064 2.883065 13 H 4.529646 3.865289 4.100346 5.219718 3.467810 14 C 3.993906 3.899301 4.600205 4.765641 3.538651 15 H 4.921729 4.747606 5.464501 5.764178 4.203335 16 H 3.647618 3.916925 4.744306 4.346166 3.732675 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514428 3.099684 1.082772 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998099 2.0450429 1.5312094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4710479679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145895177E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103418 -0.000000105 -0.000040610 2 1 0.000001191 -0.000000156 -0.000009373 3 1 0.000009033 -0.000000037 -0.000003163 4 6 0.000206771 -0.000000311 0.000041128 5 1 0.000025204 -0.000000003 0.000009717 6 6 0.000206395 0.000000072 0.000040817 7 6 0.000103622 -0.000000017 -0.000040442 8 1 0.000009002 0.000000026 -0.000003188 9 1 0.000025081 -0.000000025 0.000009614 10 1 0.000001301 0.000000154 -0.000009281 11 6 -0.000295530 0.000001409 0.000002545 12 1 0.000005835 -0.000001097 0.000051570 13 1 -0.000055785 -0.000000970 -0.000051686 14 6 -0.000295575 -0.000001065 0.000002489 15 1 -0.000055790 0.000001043 -0.000051695 16 1 0.000005828 0.000001083 0.000051560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295575 RMS 0.000079963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560979 Magnitude of analytic gradient = 0.0005540002 Magnitude of difference = 0.0000076873 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854679878 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71021 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837776 -1.505758 0.631001 2 1 0 0.205872 -1.117620 1.418150 3 1 0 0.865501 -2.585137 0.601285 4 6 0 1.516718 -0.735061 -0.222474 5 1 0 2.139145 -1.186181 -1.001594 6 6 0 1.517512 0.733250 -0.222623 7 6 0 0.839648 1.504853 0.630890 8 1 0 0.868538 2.584196 0.600953 9 1 0 2.140213 1.183539 -1.002002 10 1 0 0.207551 1.117558 1.418299 11 6 0 -2.248135 0.664984 -0.422758 12 1 0 -1.469282 1.258029 -0.887081 13 1 0 -3.020205 1.263731 0.041411 14 6 0 -2.248885 -0.662397 -0.422863 15 1 0 -3.021631 -1.260346 0.041210 16 1 0 -1.470703 -1.256247 -0.887283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081461 0.000000 3 H 1.080144 1.804435 0.000000 4 C 1.335424 2.134553 2.127309 0.000000 5 H 2.112121 3.097968 2.479610 1.094509 0.000000 6 C 2.490757 2.799688 3.480752 1.468311 2.162738 7 C 3.010612 2.810483 4.090179 2.490757 3.405196 8 H 4.090180 3.848425 5.169334 3.480752 4.289328 9 H 3.405196 3.859294 4.289329 2.162738 2.369720 10 H 2.810482 2.235179 3.848423 2.799688 3.859294 11 C 3.917317 3.548065 4.615916 4.021736 4.796883 12 H 3.907123 3.709978 4.736704 3.651069 4.359819 13 H 4.785573 4.239554 5.497814 4.964724 5.805930 14 C 3.368882 3.101998 3.800685 3.771631 4.456914 15 H 3.911918 3.511852 4.144701 4.576250 5.265600 16 H 2.774259 2.853969 3.072398 3.104559 3.612337 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127309 1.080144 0.000000 9 H 1.094509 2.112121 2.479610 0.000000 10 H 2.134552 1.081460 1.804434 3.097966 0.000000 11 C 3.771580 3.368970 3.800659 4.456683 3.102371 12 H 3.104486 2.774223 3.072192 3.612092 2.854168 13 H 4.576243 3.912044 4.144761 5.265460 3.512207 14 C 4.021650 3.917449 4.615939 4.796568 3.548548 15 H 4.964660 4.785762 5.497929 5.805644 4.240096 16 H 3.650931 3.907204 4.736655 4.359407 3.710417 11 12 13 14 15 11 C 0.000000 12 H 1.083472 0.000000 13 H 1.081685 1.807621 0.000000 14 C 1.327381 2.123986 2.126136 0.000000 15 H 2.126136 3.100601 2.524077 1.081685 0.000000 16 H 2.123986 2.514277 3.100600 1.083472 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094647 2.0177268 1.5145266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3002021373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643785486E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108674 0.000013656 -0.000042658 2 1 0.000009187 -0.000001586 -0.000015161 3 1 0.000008653 0.000000876 -0.000002590 4 6 0.000176371 -0.000011924 0.000046401 5 1 0.000015153 0.000002161 0.000016715 6 6 0.000176003 0.000011457 0.000045832 7 6 0.000108836 -0.000013556 -0.000042330 8 1 0.000008633 -0.000000867 -0.000002647 9 1 0.000015180 -0.000002074 0.000016342 10 1 0.000009136 0.000001500 -0.000014806 11 6 -0.000274349 0.000219187 0.000001566 12 1 -0.000272626 -0.000144313 0.000210562 13 1 0.000229045 -0.000150020 -0.000214584 14 6 -0.000274758 -0.000218869 0.000001468 15 1 0.000229266 0.000149880 -0.000214619 16 1 -0.000272404 0.000144494 0.000210509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274758 RMS 0.000134144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542953562 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837705 -1.505761 0.631059 2 1 0 0.206161 -1.117628 1.418477 3 1 0 0.865400 -2.585141 0.601310 4 6 0 1.516308 -0.735061 -0.222658 5 1 0 2.138407 -1.186181 -1.002015 6 6 0 1.517103 0.733251 -0.222806 7 6 0 0.839576 1.504857 0.630947 8 1 0 0.868438 2.584200 0.600980 9 1 0 2.139480 1.183540 -1.002421 10 1 0 0.207837 1.117566 1.418623 11 6 0 -2.247682 0.664984 -0.422641 12 1 0 -1.468155 1.258025 -0.884353 13 1 0 -3.020447 1.263721 0.038864 14 6 0 -2.248432 -0.662397 -0.422746 15 1 0 -3.021873 -1.260335 0.038663 16 1 0 -1.469577 -1.256245 -0.884555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081445 0.000000 3 H 1.080145 1.804426 0.000000 4 C 1.335407 2.134518 2.127299 0.000000 5 H 2.112081 3.097911 2.479575 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162730 7 C 3.010618 2.810488 4.090187 2.490751 3.405174 8 H 4.090187 3.848434 5.169342 3.480748 4.289310 9 H 3.405174 3.859254 4.289311 2.162730 2.369720 10 H 2.810487 2.235195 3.848432 2.799666 3.859254 11 C 3.916890 3.548065 4.615524 4.020912 4.795859 12 H 3.905378 3.708111 4.735251 3.649281 4.358357 13 H 4.786029 4.240892 5.498172 4.964441 5.805104 14 C 3.368384 3.101994 3.800208 3.770753 4.455811 15 H 3.912482 3.513468 4.145187 4.575946 5.264694 16 H 2.771803 2.851538 3.070159 3.102458 3.610575 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 2.127299 1.080145 0.000000 9 H 1.094492 2.112081 2.479575 0.000000 10 H 2.134518 1.081444 1.804425 3.097911 0.000000 11 C 3.770702 3.368471 3.800183 4.455585 3.102363 12 H 3.102386 2.771766 3.069955 3.610336 2.851732 13 H 4.575940 3.912607 4.145247 5.264557 3.513818 14 C 4.020828 3.917021 4.615548 4.795547 3.548544 15 H 4.964378 4.786217 5.498288 5.804821 4.241430 16 H 3.649144 3.905460 4.735202 4.357950 3.708547 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099698 2.524056 1.081036 0.000000 16 H 2.123660 2.514270 3.099699 1.082837 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095983 2.0185086 1.5149465 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3112175315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633723823E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105150 -0.000000025 -0.000028171 2 1 0.000003106 -0.000000130 -0.000006969 3 1 0.000009080 -0.000000026 -0.000002201 4 6 0.000185283 -0.000000264 0.000035944 5 1 0.000021605 -0.000000011 0.000007905 6 6 0.000184791 0.000000050 0.000035527 7 6 0.000105419 -0.000000088 -0.000027967 8 1 0.000009040 0.000000016 -0.000002236 9 1 0.000021445 -0.000000013 0.000007769 10 1 0.000003251 0.000000127 -0.000006850 11 6 -0.000277226 0.000001301 -0.000005011 12 1 0.000000851 -0.000000959 0.000044341 13 1 -0.000047649 -0.000000886 -0.000045624 14 6 -0.000277320 -0.000000987 -0.000005132 15 1 -0.000047663 0.000000949 -0.000045644 16 1 0.000000837 0.000000949 0.000044320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277320 RMS 0.000073961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138868 Magnitude of analytic gradient = 0.0005124192 Magnitude of difference = 0.0000065063 Angle between gradients (degrees)= 0.7077 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847953233 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97125 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844654 -1.505758 0.629481 2 1 0 0.208831 -1.117696 1.413514 3 1 0 0.872550 -2.585153 0.599876 4 6 0 1.528202 -0.735074 -0.220302 5 1 0 2.154779 -1.186203 -0.996095 6 6 0 1.528957 0.733249 -0.220483 7 6 0 0.846547 1.504846 0.629386 8 1 0 0.875552 2.584205 0.599511 9 1 0 2.155698 1.183542 -0.996629 10 1 0 0.210644 1.117633 1.413771 11 6 0 -2.265671 0.664989 -0.423242 12 1 0 -1.468999 1.257964 -0.856360 13 1 0 -3.055717 1.263749 0.009469 14 6 0 -2.266429 -0.662383 -0.423359 15 1 0 -3.057158 -1.260317 0.009247 16 1 0 -1.470437 -1.256190 -0.856584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081467 0.000000 3 H 1.080161 1.804428 0.000000 4 C 1.335411 2.134594 2.127290 0.000000 5 H 2.112118 3.098003 2.479576 1.094519 0.000000 6 C 2.490756 2.799764 3.480755 1.468323 2.162758 7 C 3.010604 2.810563 4.090188 2.490756 3.405202 8 H 4.090189 3.848530 5.169359 3.480755 4.289330 9 H 3.405203 3.859375 4.289331 2.162758 2.369745 10 H 2.810562 2.235329 3.848528 2.799763 3.859375 11 C 3.936304 3.560168 4.632346 4.049053 4.826536 12 H 3.898573 3.689335 4.730013 3.655131 4.373242 13 H 4.823637 4.277837 5.531176 5.006036 5.844886 14 C 3.390957 3.115818 3.820634 3.800755 4.488818 15 H 3.958418 3.557947 4.188871 4.621050 5.308530 16 H 2.762303 2.827094 3.062190 3.109381 3.628574 6 7 8 9 10 6 C 0.000000 7 C 1.335411 0.000000 8 H 2.127290 1.080161 0.000000 9 H 1.094518 2.112117 2.479575 0.000000 10 H 2.134593 1.081465 1.804427 3.098001 0.000000 11 C 3.800654 3.391059 3.820562 4.488449 3.116350 12 H 3.109245 2.762271 3.061927 3.628174 2.827435 13 H 4.620989 3.958546 4.188869 5.308250 3.558445 14 C 4.048938 3.936467 4.632347 4.826105 3.560813 15 H 5.005950 4.823859 5.531272 5.844494 4.278535 16 H 3.654977 3.898697 4.729958 4.372729 3.689929 11 12 13 14 15 11 C 0.000000 12 H 1.083464 0.000000 13 H 1.081631 1.807586 0.000000 14 C 1.327372 2.123938 2.126100 0.000000 15 H 2.126101 3.100526 2.524067 1.081632 0.000000 16 H 2.123938 2.514154 3.100525 1.083464 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181958 1.9907757 1.4981324 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1324900369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182494683E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104963 0.000009893 -0.000029069 2 1 0.000008679 -0.000001102 -0.000010892 3 1 0.000008432 0.000000652 -0.000001776 4 6 0.000156576 -0.000008566 0.000038079 5 1 0.000013528 0.000001555 0.000012652 6 6 0.000156062 0.000008058 0.000037317 7 6 0.000105204 -0.000009718 -0.000028651 8 1 0.000008403 -0.000000639 -0.000001853 9 1 0.000013548 -0.000001443 0.000012172 10 1 0.000008631 0.000001002 -0.000010441 11 6 -0.000251988 0.000197744 -0.000004754 12 1 -0.000254927 -0.000130242 0.000178638 13 1 0.000214895 -0.000135101 -0.000182478 14 6 -0.000252512 -0.000197468 -0.000004905 15 1 0.000215161 0.000135057 -0.000182567 16 1 -0.000254655 0.000130318 0.000178529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254927 RMS 0.000121241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.580001482 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844582 -1.505762 0.629526 2 1 0 0.209074 -1.117705 1.413802 3 1 0 0.872450 -2.585158 0.599889 4 6 0 1.527836 -0.735074 -0.220471 5 1 0 2.154128 -1.186202 -0.996477 6 6 0 1.528592 0.733250 -0.220651 7 6 0 0.846474 1.504850 0.629430 8 1 0 0.875453 2.584210 0.599526 9 1 0 2.155054 1.183542 -0.997006 10 1 0 0.210881 1.117642 1.414055 11 6 0 -2.265258 0.664989 -0.423128 12 1 0 -1.467998 1.257961 -0.853723 13 1 0 -3.055914 1.263741 0.007014 14 6 0 -2.266016 -0.662383 -0.423245 15 1 0 -3.057355 -1.260307 0.006792 16 1 0 -1.469435 -1.256189 -0.853947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 H 1.080162 1.804422 0.000000 4 C 1.335399 2.134569 2.127283 0.000000 5 H 2.112088 3.097963 2.479548 1.094507 0.000000 6 C 2.490752 2.799750 3.480753 1.468324 2.162752 7 C 3.010613 2.810572 4.090197 2.490752 3.405187 8 H 4.090198 3.848543 5.169369 3.480753 4.289317 9 H 3.405188 3.859349 4.289318 2.162752 2.369745 10 H 2.810571 2.235348 3.848541 2.799750 3.859349 11 C 3.935905 3.560145 4.631980 4.048309 4.825621 12 H 3.896950 3.687550 4.728662 3.653521 4.371968 13 H 4.824058 4.279075 5.531507 5.005773 5.844121 14 C 3.390492 3.115787 3.820188 3.799962 4.487835 15 H 3.958934 3.559434 4.189315 4.620767 5.307692 16 H 2.760010 2.824758 3.060102 3.107489 3.627041 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127283 1.080162 0.000000 9 H 1.094507 2.112088 2.479548 0.000000 10 H 2.134569 1.081455 1.804421 3.097962 0.000000 11 C 3.799863 3.390593 3.820117 4.487471 3.116313 12 H 3.107355 2.759978 3.059842 3.626647 2.825092 13 H 4.620708 3.959061 4.189314 5.307416 3.559924 14 C 4.048196 3.936067 4.631982 4.825195 3.560784 15 H 5.005688 4.824277 5.531602 5.843733 4.279767 16 H 3.653369 3.897074 4.728610 4.371462 3.688140 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806205 0.000000 14 C 1.327373 2.123645 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123645 2.514151 3.099712 1.082891 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183252 1.9914742 1.4985077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1424640276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714174191908E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103423 0.000000042 -0.000017734 2 1 0.000004495 -0.000000106 -0.000004892 3 1 0.000008863 -0.000000017 -0.000001383 4 6 0.000163106 -0.000000220 0.000030478 5 1 0.000018177 -0.000000017 0.000006219 6 6 0.000162446 0.000000032 0.000029908 7 6 0.000103789 -0.000000137 -0.000017473 8 1 0.000008810 0.000000009 -0.000001433 9 1 0.000017962 -0.000000005 0.000006035 10 1 0.000004689 0.000000104 -0.000004732 11 6 -0.000254815 0.000001190 -0.000010289 12 1 -0.000002415 -0.000000847 0.000038165 13 1 -0.000040546 -0.000000805 -0.000040229 14 6 -0.000254976 -0.000000920 -0.000010505 15 1 -0.000040570 0.000000861 -0.000040264 16 1 -0.000002441 0.000000836 0.000038128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254976 RMS 0.000067314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004674005 Magnitude of analytic gradient = 0.0004663661 Magnitude of difference = 0.0000056010 Angle between gradients (degrees)= 0.6755 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860322222 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23235 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852139 -1.505753 0.628463 2 1 0 0.213150 -1.117766 1.409956 3 1 0 0.880174 -2.585163 0.598938 4 6 0 1.539475 -0.735086 -0.218256 5 1 0 2.169451 -1.186228 -0.991298 6 6 0 1.540171 0.733249 -0.218489 7 6 0 0.854065 1.504835 0.628390 8 1 0 0.883121 2.584209 0.598520 9 1 0 2.170141 1.183549 -0.992025 10 1 0 0.215171 1.117703 1.410381 11 6 0 -2.283611 0.664995 -0.424101 12 1 0 -1.470955 1.257911 -0.826521 13 1 0 -3.089761 1.263765 -0.022292 14 6 0 -2.284384 -0.662370 -0.424239 15 1 0 -3.091231 -1.260286 -0.022554 16 1 0 -1.472423 -1.256148 -0.826787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081468 0.000000 3 H 1.080178 1.804419 0.000000 4 C 1.335399 2.134632 2.127269 0.000000 5 H 2.112116 3.098035 2.479538 1.094529 0.000000 6 C 2.490752 2.799834 3.480753 1.468335 2.162780 7 C 3.010589 2.810632 4.090188 2.490752 3.405209 8 H 4.090189 3.848624 5.169374 3.480754 4.289331 9 H 3.405210 3.859453 4.289332 2.162780 2.369777 10 H 2.810630 2.235469 3.848621 2.799833 3.859452 11 C 3.956382 3.574327 4.649696 4.076590 4.855770 12 H 3.892503 3.671767 4.725353 3.661244 4.387884 13 H 4.861305 4.316508 5.564222 5.046150 5.882241 14 C 3.414272 3.131985 3.841673 3.830094 4.520247 15 H 4.004278 3.604349 4.232447 4.664502 5.349648 16 H 2.753841 2.804162 3.055108 3.116624 3.646259 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127269 1.080178 0.000000 9 H 1.094528 2.112114 2.479537 0.000000 10 H 2.134631 1.081466 1.804416 3.098032 0.000000 11 C 3.829914 3.414393 3.841527 4.519661 3.132759 12 H 3.116384 2.753807 3.054747 3.645614 2.804712 13 H 4.664355 4.004406 4.232348 5.349148 3.605061 14 C 4.076433 3.956599 4.649667 4.855161 3.575230 15 H 5.046034 4.861583 5.564293 5.881687 4.317456 16 H 3.661072 3.892701 4.725297 4.387220 3.672610 11 12 13 14 15 11 C 0.000000 12 H 1.083467 0.000000 13 H 1.081598 1.807582 0.000000 14 C 1.327365 2.123906 2.126074 0.000000 15 H 2.126075 3.100479 2.524052 1.081599 0.000000 16 H 2.123905 2.514060 3.100477 1.083466 1.807581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258942 1.9636275 1.4817130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9581242188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772697382E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098548 0.000006688 -0.000017972 2 1 0.000007980 -0.000000714 -0.000007367 3 1 0.000007984 0.000000456 -0.000001101 4 6 0.000136473 -0.000005730 0.000030178 5 1 0.000011875 0.000001059 0.000009169 6 6 0.000135726 0.000005160 0.000029123 7 6 0.000098921 -0.000006406 -0.000017414 8 1 0.000007941 -0.000000437 -0.000001208 9 1 0.000011872 -0.000000914 0.000008536 10 1 0.000007952 0.000000597 -0.000006780 11 6 -0.000226519 0.000183265 -0.000008759 12 1 -0.000243364 -0.000120885 0.000154650 13 1 0.000207247 -0.000124959 -0.000158180 14 6 -0.000227247 -0.000183041 -0.000008992 15 1 0.000207603 0.000125055 -0.000158344 16 1 -0.000242993 0.000120807 0.000154461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243364 RMS 0.000111123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575335341 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852064 -1.505758 0.628501 2 1 0 0.213363 -1.117777 1.410222 3 1 0 0.880073 -2.585169 0.598945 4 6 0 1.539134 -0.735086 -0.218417 5 1 0 2.168852 -1.186227 -0.991658 6 6 0 1.539832 0.733249 -0.218648 7 6 0 0.853989 1.504840 0.628428 8 1 0 0.883022 2.584215 0.598529 9 1 0 2.169550 1.183548 -0.992380 10 1 0 0.215376 1.117713 1.410642 11 6 0 -2.283219 0.664995 -0.423988 12 1 0 -1.470045 1.257909 -0.823921 13 1 0 -3.089906 1.263759 -0.024710 14 6 0 -2.283993 -0.662370 -0.424126 15 1 0 -3.091376 -1.260277 -0.024972 16 1 0 -1.471513 -1.256150 -0.824188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080179 1.804415 0.000000 4 C 1.335391 2.134616 2.127264 0.000000 5 H 2.112095 3.098008 2.479518 1.094521 0.000000 6 C 2.490751 2.799827 3.480753 1.468335 2.162776 7 C 3.010599 2.810645 4.090199 2.490750 3.405200 8 H 4.090200 3.848640 5.169385 3.480753 4.289322 9 H 3.405201 3.859438 4.289324 2.162776 2.369775 10 H 2.810644 2.235491 3.848638 2.799827 3.859437 11 C 3.955996 3.574286 4.649341 4.075889 4.854916 12 H 3.890961 3.670033 4.724072 3.659757 4.386742 13 H 4.861690 4.317676 5.564523 5.045881 5.881492 14 C 3.413822 3.131934 3.841242 3.829347 4.519330 15 H 4.004748 3.605744 4.232850 4.664212 5.348828 16 H 2.751658 2.801882 3.053122 3.114877 3.644885 6 7 8 9 10 6 C 0.000000 7 C 1.335392 0.000000 8 H 2.127264 1.080179 0.000000 9 H 1.094521 2.112095 2.479518 0.000000 10 H 2.134616 1.081459 1.804413 3.098007 0.000000 11 C 3.829171 3.413942 3.841098 4.518752 3.132698 12 H 3.114641 2.751623 3.052765 3.644250 2.802422 13 H 4.664068 4.004874 4.232752 5.348335 3.606446 14 C 4.075735 3.956211 4.649314 4.854314 3.575180 15 H 5.045765 4.861966 5.564595 5.880944 4.318615 16 H 3.659588 3.891159 4.724019 4.386086 3.670870 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327366 2.123634 2.125794 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514060 3.099726 1.082934 1.806300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260145 1.9642766 1.4820633 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9674331248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_IRC_pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765449632E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098760 0.000000084 -0.000009333 2 1 0.000005396 -0.000000087 -0.000003160 3 1 0.000008424 -0.000000010 -0.000000716 4 6 0.000140955 -0.000000184 0.000025021 5 1 0.000014992 -0.000000019 0.000004706 6 6 0.000140030 0.000000023 0.000024211 7 6 0.000099286 -0.000000148 -0.000008978 8 1 0.000008352 0.000000005 -0.000000787 9 1 0.000014690 -0.000000001 0.000004446 10 1 0.000005669 0.000000088 -0.000002936 11 6 -0.000229466 0.000001136 -0.000013489 12 1 -0.000004378 -0.000000796 0.000033138 13 1 -0.000034262 -0.000000772 -0.000035648 14 6 -0.000229727 -0.000000924 -0.000013847 15 1 -0.000034302 0.000000823 -0.000035705 16 1 -0.000004420 0.000000781 0.000033077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229727 RMS 0.000060226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180543 Magnitude of analytic gradient = 0.0004172607 Magnitude of difference = 0.0000051525 Angle between gradients (degrees)= 0.6984 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867758744 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49349 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49349 2 -0.04144 -11.23235 3 -0.04140 -10.97125 4 -0.04135 -10.71021 5 -0.04129 -10.44922 6 -0.04123 -10.18822 7 -0.04116 -9.92715 8 -0.04109 -9.66600 9 -0.04101 -9.40479 10 -0.04094 -9.14357 11 -0.04086 -8.88237 12 -0.04078 -8.62121 13 -0.04069 -8.36010 14 -0.04060 -8.09900 15 -0.04049 -7.83788 16 -0.04037 -7.57672 17 -0.04024 -7.31552 18 -0.04008 -7.05429 19 -0.03989 -6.79303 20 -0.03967 -6.53176 21 -0.03941 -6.27048 22 -0.03910 -6.00919 23 -0.03874 -5.74790 24 -0.03832 -5.48661 25 -0.03782 -5.22532 26 -0.03724 -4.96403 27 -0.03657 -4.70274 28 -0.03578 -4.44145 29 -0.03487 -4.18016 30 -0.03382 -3.91886 31 -0.03261 -3.65756 32 -0.03122 -3.39626 33 -0.02965 -3.13495 34 -0.02788 -2.87364 35 -0.02589 -2.61234 36 -0.02368 -2.35103 37 -0.02124 -2.08973 38 -0.01858 -1.82844 39 -0.01570 -1.56716 40 -0.01264 -1.30591 41 -0.00946 -1.04468 42 -0.00628 -0.78348 43 -0.00332 -0.52230 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00557 0.52255 48 -0.01249 0.78381 49 -0.02127 1.04508 50 -0.03115 1.30633 51 -0.04159 1.56759 52 -0.05222 1.82886 53 -0.06274 2.09013 54 -0.07290 2.35141 55 -0.08244 2.61270 56 -0.09109 2.87398 57 -0.09859 3.13525 58 -0.10461 3.39647 59 -0.10886 3.65741 60 -0.11120 3.91531 61 -0.11226 4.16568 62 -0.11300 4.42630 63 -0.11358 4.68758 64 -0.11401 4.94889 65 -0.11432 5.21021 66 -0.11452 5.47154 67 -0.11462 5.73289 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852064 -1.505758 0.628501 2 1 0 0.213363 -1.117777 1.410222 3 1 0 0.880073 -2.585169 0.598945 4 6 0 1.539134 -0.735086 -0.218417 5 1 0 2.168852 -1.186227 -0.991658 6 6 0 1.539832 0.733249 -0.218648 7 6 0 0.853989 1.504840 0.628428 8 1 0 0.883022 2.584215 0.598529 9 1 0 2.169550 1.183548 -0.992380 10 1 0 0.215376 1.117713 1.410642 11 6 0 -2.283219 0.664995 -0.423988 12 1 0 -1.470045 1.257909 -0.823921 13 1 0 -3.089906 1.263759 -0.024710 14 6 0 -2.283993 -0.662370 -0.424126 15 1 0 -3.091376 -1.260277 -0.024972 16 1 0 -1.471513 -1.256150 -0.824188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080179 1.804415 0.000000 4 C 1.335391 2.134616 2.127264 0.000000 5 H 2.112095 3.098008 2.479518 1.094521 0.000000 6 C 2.490751 2.799827 3.480753 1.468335 2.162776 7 C 3.010599 2.810645 4.090199 2.490750 3.405200 8 H 4.090200 3.848640 5.169385 3.480753 4.289322 9 H 3.405201 3.859438 4.289324 2.162776 2.369775 10 H 2.810644 2.235491 3.848638 2.799827 3.859437 11 C 3.955996 3.574286 4.649341 4.075889 4.854916 12 H 3.890961 3.670033 4.724072 3.659757 4.386742 13 H 4.861690 4.317676 5.564523 5.045881 5.881492 14 C 3.413822 3.131934 3.841242 3.829347 4.519330 15 H 4.004748 3.605744 4.232850 4.664212 5.348828 16 H 2.751658 2.801882 3.053122 3.114877 3.644885 6 7 8 9 10 6 C 0.000000 7 C 1.335392 0.000000 8 H 2.127264 1.080179 0.000000 9 H 1.094521 2.112095 2.479518 0.000000 10 H 2.134616 1.081459 1.804413 3.098007 0.000000 11 C 3.829171 3.413942 3.841098 4.518752 3.132698 12 H 3.114641 2.751623 3.052765 3.644250 2.802422 13 H 4.664068 4.004874 4.232752 5.348335 3.606446 14 C 4.075735 3.956211 4.649314 4.854314 3.575180 15 H 5.045765 4.861966 5.564595 5.880944 4.318615 16 H 3.659588 3.891159 4.724019 4.386086 3.670870 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806300 0.000000 14 C 1.327366 2.123634 2.125794 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514060 3.099726 1.082934 1.806300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260145 1.9642766 1.4820633 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.36985 -0.03664 0.47502 0.36557 0.00410 2 1PX 0.06560 -0.02044 0.06619 -0.08802 0.02685 3 1PY 0.11116 -0.01428 0.01984 -0.09087 0.00641 4 1PZ -0.08307 0.01210 -0.08266 0.10783 -0.01288 5 2 H 1S 0.15105 -0.00531 0.16745 0.23257 -0.01436 6 3 H 1S 0.12372 -0.01016 0.21239 0.21837 -0.00271 7 4 C 1S 0.49951 -0.07297 0.32680 -0.29069 0.03017 8 1PX -0.06116 -0.00090 -0.06813 -0.15418 0.00613 9 1PY 0.05621 -0.01111 -0.22282 -0.22182 -0.01840 10 1PZ 0.07401 -0.00769 0.08347 0.18961 0.00146 11 5 H 1S 0.17748 -0.02868 0.14405 -0.20639 0.01941 12 6 C 1S 0.49951 -0.07298 -0.32680 -0.29069 -0.03018 13 1PX -0.06118 -0.00089 0.06785 -0.15390 -0.00615 14 1PY -0.05613 0.01110 -0.22292 0.22203 -0.01838 15 1PZ 0.07405 -0.00770 -0.08346 0.18959 -0.00144 16 7 C 1S 0.36986 -0.03666 -0.47502 0.36556 -0.00409 17 1PX 0.06544 -0.02042 -0.06613 -0.08789 -0.02683 18 1PY -0.11125 0.01431 0.01992 0.09099 0.00645 19 1PZ -0.08308 0.01210 0.08268 0.10784 0.01289 20 8 H 1S 0.12372 -0.01017 -0.21239 0.21837 0.00272 21 9 H 1S 0.17748 -0.02868 -0.14404 -0.20639 -0.01941 22 10 H 1S 0.15105 -0.00534 -0.16745 0.23257 0.01435 23 11 C 1S 0.07334 0.59535 -0.01438 -0.02060 0.44376 24 1PX 0.00916 -0.00170 -0.00514 0.01371 -0.00101 25 1PY -0.01896 -0.18298 -0.01087 0.01309 0.32416 26 1PZ 0.00006 0.00070 0.00044 0.00121 0.00100 27 12 H 1S 0.04038 0.22583 -0.01960 0.00583 0.30988 28 13 H 1S 0.02616 0.22913 -0.00771 -0.01074 0.31488 29 14 C 1S 0.07334 0.59535 0.01436 -0.02058 -0.44376 30 1PX 0.00919 -0.00148 0.00513 0.01370 0.00139 31 1PY 0.01895 0.18298 -0.01088 -0.01312 0.32416 32 1PZ 0.00006 0.00074 -0.00043 0.00121 -0.00094 33 15 H 1S 0.02616 0.22913 0.00770 -0.01073 -0.31488 34 16 H 1S 0.04037 0.22583 0.01958 0.00584 -0.30988 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S -0.23732 -0.05450 -0.01204 0.01604 0.01084 2 1PX 0.20601 -0.08825 -0.04056 -0.27958 -0.00130 3 1PY 0.13591 0.36330 -0.02518 -0.11661 -0.01239 4 1PZ -0.25471 0.10564 -0.00084 0.34526 0.05075 5 2 H 1S -0.26025 0.14080 0.00848 0.27945 0.02746 6 3 H 1S -0.19625 -0.26262 0.01169 0.08464 0.01272 7 4 C 1S 0.30568 0.01049 -0.00461 -0.01041 0.00020 8 1PX 0.08768 -0.19398 0.00642 0.19510 0.03809 9 1PY -0.16477 0.30650 0.00611 0.29704 0.02595 10 1PZ -0.10849 0.23634 -0.05700 -0.23904 0.00191 11 5 H 1S 0.26381 -0.26117 0.02701 0.11401 0.00765 12 6 C 1S -0.30567 0.01049 -0.00464 -0.01041 0.00026 13 1PX -0.08772 -0.19421 0.00640 0.19474 0.03791 14 1PY -0.16465 -0.30624 -0.00614 -0.29729 -0.02599 15 1PZ 0.10863 0.23649 -0.05701 -0.23901 0.00211 16 7 C 1S 0.23732 -0.05450 -0.01202 0.01604 0.01087 17 1PX -0.20570 -0.08858 -0.04054 -0.27924 -0.00127 18 1PY 0.13618 -0.36319 0.02530 0.11698 0.01193 19 1PZ 0.25481 0.10577 -0.00081 0.34541 0.05077 20 8 H 1S 0.19625 -0.26262 0.01175 0.08464 0.01240 21 9 H 1S -0.26381 -0.26117 0.02701 0.11401 0.00750 22 10 H 1S 0.26025 0.14080 0.00847 0.27945 0.02761 23 11 C 1S -0.02861 -0.00432 0.00075 -0.00652 0.00168 24 1PX 0.00682 0.03100 0.49862 -0.02999 -0.00705 25 1PY -0.02052 0.00084 -0.00602 0.05561 -0.61014 26 1PZ -0.00009 -0.00623 -0.24620 0.03327 0.00375 27 12 H 1S -0.01254 0.01483 0.30131 -0.00137 -0.24881 28 13 H 1S -0.02378 -0.01766 -0.30532 0.04288 -0.24458 29 14 C 1S 0.02863 -0.00433 0.00075 -0.00654 0.00168 30 1PX -0.00688 0.03101 0.49863 -0.03004 -0.00634 31 1PY -0.02050 -0.00087 0.00549 -0.05557 0.61014 32 1PZ 0.00009 -0.00623 -0.24620 0.03326 0.00388 33 15 H 1S 0.02380 -0.01768 -0.30532 0.04286 -0.24458 34 16 H 1S 0.01252 0.01483 0.30131 -0.00137 -0.24881 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04195 0.03545 -0.00241 0.00781 -0.00042 2 1PX -0.02223 0.25020 0.09592 0.01810 0.33155 3 1PY 0.49522 -0.11208 -0.32662 0.01082 0.02095 4 1PZ 0.02534 -0.30243 -0.07788 0.05928 0.27853 5 2 H 1S 0.15318 -0.28756 -0.20852 0.02875 0.01184 6 3 H 1S -0.33667 0.11973 0.27382 -0.00714 -0.01652 7 4 C 1S 0.04869 -0.08272 0.05115 0.00712 -0.00367 8 1PX -0.18313 -0.22233 -0.07020 0.03957 0.43388 9 1PY 0.01412 -0.00492 0.42053 -0.00068 -0.02525 10 1PZ 0.22458 0.27656 0.13540 0.00322 0.34159 11 5 H 1S -0.16873 -0.31505 -0.23522 0.02164 0.01419 12 6 C 1S -0.04869 0.08272 0.05114 -0.00724 -0.00355 13 1PX 0.18281 0.22146 -0.07062 -0.03952 0.43452 14 1PY 0.01385 -0.00521 -0.42042 0.00031 0.02494 15 1PZ -0.22487 -0.27726 0.13550 -0.00361 0.34081 16 7 C 1S -0.04194 -0.03545 -0.00244 -0.00780 -0.00056 17 1PX 0.02255 -0.25062 0.09611 -0.01845 0.33132 18 1PY 0.49520 -0.11176 0.32653 0.01007 -0.02111 19 1PZ -0.02557 0.30221 -0.07815 -0.05915 0.27877 20 8 H 1S 0.33669 -0.11974 0.27382 0.00652 -0.01655 21 9 H 1S 0.16873 0.31506 -0.23523 -0.02109 0.01480 22 10 H 1S -0.15315 0.28756 -0.20855 -0.02826 0.01217 23 11 C 1S 0.00136 -0.00416 0.00352 0.00230 0.01226 24 1PX -0.00420 0.03637 -0.00943 0.44929 0.01611 25 1PY 0.00094 -0.00296 0.00471 0.00149 0.03789 26 1PZ 0.00019 -0.01400 -0.03696 -0.22254 -0.05639 27 12 H 1S -0.00139 0.02501 0.00687 0.34851 0.02874 28 13 H 1S 0.00337 -0.02945 -0.00140 -0.34665 -0.00143 29 14 C 1S -0.00138 0.00415 0.00352 -0.00231 0.01226 30 1PX 0.00413 -0.03642 -0.01048 -0.44926 0.01589 31 1PY 0.00153 -0.00287 -0.00470 0.00200 -0.03790 32 1PZ -0.00012 0.01400 -0.03645 0.22266 -0.05631 33 15 H 1S -0.00356 0.02945 -0.00060 0.34666 -0.00129 34 16 H 1S 0.00111 -0.02504 0.00607 -0.34854 0.02860 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00809 0.00069 -0.00041 0.00461 -0.00068 2 1PX 0.03142 -0.43671 0.43106 0.00818 0.32910 3 1PY -0.01783 -0.00149 0.00131 0.00198 0.00097 4 1PZ -0.00185 -0.35461 0.35108 0.01407 0.26825 5 2 H 1S -0.01801 0.00072 -0.00039 -0.00096 -0.00045 6 3 H 1S 0.01237 -0.00021 0.00092 -0.00064 0.00117 7 4 C 1S 0.00262 0.00006 0.00034 0.00017 0.00123 8 1PX 0.02540 -0.32864 -0.33896 -0.02301 -0.43808 9 1PY 0.01213 -0.00023 -0.00078 0.00076 0.00021 10 1PZ 0.03132 -0.26732 -0.27530 -0.01896 -0.35582 11 5 H 1S -0.01031 -0.00034 -0.00003 0.00105 -0.00082 12 6 C 1S 0.00263 -0.00007 0.00032 -0.00018 -0.00125 13 1PX 0.02543 0.32874 -0.33912 0.02303 0.43830 14 1PY -0.01215 -0.00048 0.00102 0.00074 -0.00012 15 1PZ 0.03128 0.26719 -0.27511 0.01895 0.35555 16 7 C 1S -0.00808 -0.00065 -0.00038 -0.00460 0.00074 17 1PX 0.03140 0.43694 0.43130 -0.00820 -0.32921 18 1PY 0.01778 -0.00185 -0.00165 0.00198 0.00116 19 1PZ -0.00182 0.35433 0.35079 -0.01406 -0.26811 20 8 H 1S 0.01235 0.00019 0.00091 0.00064 -0.00119 21 9 H 1S -0.01027 0.00025 -0.00011 -0.00105 0.00072 22 10 H 1S -0.01798 -0.00073 -0.00038 0.00096 0.00045 23 11 C 1S 0.00086 0.01345 0.00671 -0.00032 -0.00602 24 1PX 0.31458 0.04051 0.01153 0.31246 -0.02065 25 1PY 0.00128 0.00930 0.00703 -0.00068 -0.00400 26 1PZ 0.63031 -0.02646 0.00113 0.63339 -0.02660 27 12 H 1S 0.00205 0.02825 -0.00304 0.00097 0.00289 28 13 H 1S -0.00092 -0.02568 0.00073 -0.00059 0.00278 29 14 C 1S 0.00086 -0.01344 0.00671 0.00032 0.00602 30 1PX 0.31459 -0.04049 0.01152 -0.31246 0.02065 31 1PY -0.00178 0.00933 -0.00705 -0.00018 -0.00404 32 1PZ 0.63031 0.02646 0.00113 -0.63339 0.02660 33 15 H 1S -0.00093 0.02568 0.00073 0.00059 -0.00278 34 16 H 1S 0.00206 -0.02824 -0.00304 -0.00097 -0.00290 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09655 0.00392 -0.13919 0.03075 2 1PX -0.00374 -0.20163 -0.01264 0.02851 0.07847 3 1PY 0.14219 -0.02406 -0.01078 -0.17564 0.03582 4 1PZ 0.00261 0.24719 -0.00078 -0.03510 -0.08479 5 2 H 1S -0.09147 -0.23751 -0.00123 0.23445 0.06942 6 3 H 1S 0.22332 0.08131 -0.00868 -0.06334 -0.00057 7 4 C 1S 0.27561 -0.02254 0.00697 0.37244 -0.05969 8 1PX -0.01480 -0.25546 -0.00397 0.12669 0.05829 9 1PY 0.58448 -0.01503 -0.00372 -0.02135 0.03644 10 1PZ 0.01920 0.31428 0.00417 -0.15441 -0.07299 11 5 H 1S 0.05690 0.40063 0.00011 -0.45727 -0.02031 12 6 C 1S -0.27561 -0.02254 0.00698 -0.37249 0.05974 13 1PX 0.01535 -0.25518 -0.00397 -0.12662 -0.05824 14 1PY 0.58446 0.01537 0.00373 -0.02122 0.03654 15 1PZ -0.01938 0.31450 0.00417 0.15444 0.07302 16 7 C 1S 0.01078 -0.09655 0.00392 0.13922 -0.03077 17 1PX 0.00387 -0.20151 -0.01263 -0.02863 -0.07839 18 1PY 0.14219 0.02433 0.01080 -0.17569 0.03600 19 1PZ -0.00266 0.24727 -0.00078 0.03516 0.08484 20 8 H 1S -0.22332 0.08131 -0.00868 0.06340 0.00051 21 9 H 1S -0.05690 0.40064 0.00010 0.45728 0.02029 22 10 H 1S 0.09147 -0.23752 -0.00123 -0.23449 -0.06939 23 11 C 1S 0.00070 0.00046 -0.01227 0.00168 -0.05296 24 1PX 0.00025 -0.00230 0.38667 0.00005 -0.00642 25 1PY 0.00064 -0.00008 -0.01179 -0.01913 0.57274 26 1PZ -0.00124 0.00321 -0.19059 0.00287 0.00447 27 12 H 1S -0.00133 0.00360 -0.38523 0.01018 -0.25451 28 13 H 1S -0.00048 -0.00294 0.40621 0.00846 -0.26438 29 14 C 1S -0.00070 0.00046 -0.01226 -0.00169 0.05296 30 1PX -0.00024 -0.00230 0.38668 -0.00007 0.00708 31 1PY 0.00064 0.00008 0.01138 -0.01912 0.57273 32 1PZ 0.00124 0.00321 -0.19059 -0.00288 -0.00435 33 15 H 1S 0.00048 -0.00294 0.40621 -0.00845 0.26437 34 16 H 1S 0.00133 0.00360 -0.38523 -0.01018 0.25452 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S 0.15720 0.10592 0.43885 0.19616 0.10575 2 1PX 0.26281 0.05853 -0.09096 0.04544 0.20396 3 1PY 0.14502 0.44956 -0.05178 -0.37577 -0.14118 4 1PZ -0.32531 -0.07429 0.11178 -0.05394 -0.24851 5 2 H 1S 0.22145 -0.17004 -0.37975 0.04905 0.22317 6 3 H 1S -0.01041 0.34637 -0.33373 -0.46256 -0.21620 7 4 C 1S -0.26244 -0.25873 -0.05487 0.04511 -0.29539 8 1PX 0.20388 0.09895 0.08358 -0.08066 -0.06542 9 1PY 0.14855 0.16004 0.06674 0.23882 0.23811 10 1PZ -0.25206 -0.12199 -0.10324 0.09822 0.07929 11 5 H 1S -0.01716 0.10705 -0.03588 0.15060 0.33758 12 6 C 1S 0.26256 -0.25854 -0.05486 -0.04499 -0.29540 13 1PX -0.20367 0.09863 0.08343 0.08088 -0.06558 14 1PY 0.14889 -0.16009 -0.06690 0.23881 -0.23791 15 1PZ 0.25214 -0.12194 -0.10329 -0.09838 0.07938 16 7 C 1S -0.15724 0.10581 0.43891 -0.19612 0.10565 17 1PX -0.26249 0.05795 -0.09083 -0.04588 0.20393 18 1PY 0.14555 -0.44955 0.05197 -0.37574 0.14075 19 1PZ 0.32548 -0.07403 0.11182 0.05421 -0.24864 20 8 H 1S 0.01027 0.34637 -0.33383 0.46257 -0.21600 21 9 H 1S 0.01709 0.10697 -0.03587 -0.15076 0.33752 22 10 H 1S -0.22138 -0.17010 -0.37976 -0.04921 0.22316 23 11 C 1S 0.01780 -0.00388 0.02473 -0.02375 -0.01406 24 1PX 0.00418 0.00863 -0.00005 -0.00598 -0.00092 25 1PY -0.15508 -0.00338 0.01867 0.01382 -0.01067 26 1PZ 0.00008 -0.00316 0.00480 0.00237 -0.00156 27 12 H 1S 0.06652 -0.00500 -0.01677 0.01310 0.01182 28 13 H 1S 0.07048 0.01292 -0.02537 0.00506 0.01349 29 14 C 1S -0.01781 -0.00387 0.02471 0.02376 -0.01405 30 1PX -0.00438 0.00864 -0.00008 0.00600 -0.00091 31 1PY -0.15508 0.00340 -0.01868 0.01381 0.01067 32 1PZ -0.00011 -0.00315 0.00481 -0.00236 -0.00156 33 15 H 1S -0.07048 0.01293 -0.02537 -0.00506 0.01349 34 16 H 1S -0.06651 -0.00498 -0.01675 -0.01310 0.01181 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00452 0.04336 0.01821 -0.35971 2 1PX 0.00924 -0.02045 -0.00361 0.10584 3 1PY -0.01789 0.01869 -0.00305 -0.08866 4 1PZ 0.00031 0.01026 0.02265 -0.13197 5 2 H 1S 0.01040 -0.05005 -0.03185 0.41816 6 3 H 1S -0.01593 -0.00653 -0.01744 0.14276 7 4 C 1S 0.00189 0.00072 0.00816 -0.01971 8 1PX -0.00926 0.02406 0.00848 -0.18555 9 1PY 0.00842 -0.00406 -0.00603 0.00387 10 1PZ 0.01038 -0.02934 -0.00760 0.22805 11 5 H 1S 0.01100 -0.02654 -0.01591 0.21101 12 6 C 1S -0.00188 -0.00077 0.00816 0.01970 13 1PX 0.00926 -0.02410 0.00843 0.18545 14 1PY 0.00841 -0.00406 0.00600 0.00362 15 1PZ -0.01038 0.02939 -0.00753 -0.22811 16 7 C 1S 0.00451 -0.04345 0.01811 0.35968 17 1PX -0.00926 0.02048 -0.00352 -0.10584 18 1PY -0.01789 0.01865 0.00313 -0.08852 19 1PZ -0.00030 -0.01041 0.02264 0.13203 20 8 H 1S 0.01594 0.00662 -0.01747 -0.14274 21 9 H 1S -0.01100 0.02663 -0.01585 -0.21099 22 10 H 1S -0.01040 0.05023 -0.03172 -0.41811 23 11 C 1S 0.53881 -0.08429 -0.37242 -0.02257 24 1PX -0.07361 -0.43496 -0.01326 -0.04792 25 1PY -0.20250 0.02545 -0.29736 0.00446 26 1PZ 0.03630 0.21329 0.00668 0.02849 27 12 H 1S -0.21930 0.39846 0.38156 0.05731 28 13 H 1S -0.33567 -0.30144 0.35336 -0.02539 29 14 C 1S -0.53881 0.08649 -0.37191 0.02273 30 1PX 0.07338 0.43506 -0.01032 0.04792 31 1PY -0.20258 0.02323 0.29752 0.00428 32 1PZ -0.03634 -0.21332 0.00547 -0.02850 33 15 H 1S 0.33566 0.29935 0.35514 0.02523 34 16 H 1S 0.21930 -0.40070 0.37918 -0.05748 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX -0.03310 1.04372 3 1PY -0.03617 -0.03301 1.10291 4 1PZ 0.04074 -0.02967 0.04177 1.05702 5 2 H 1S 0.55286 -0.47218 0.31735 0.57942 0.84515 6 3 H 1S 0.55677 0.04052 -0.80876 -0.04662 -0.00078 7 4 C 1S 0.32463 0.25905 0.30595 -0.31963 0.00440 8 1PX -0.26752 0.43232 -0.21863 0.65643 0.01001 9 1PY -0.27826 -0.21045 -0.10938 0.26045 0.01015 10 1PZ 0.32942 0.65610 0.27240 0.15816 -0.01286 11 5 H 1S -0.00895 -0.01571 -0.00386 0.02028 0.08889 12 6 C 1S -0.00330 0.00420 -0.02077 -0.00512 -0.02034 13 1PX 0.00686 0.00669 -0.00162 -0.00171 0.00050 14 1PY 0.01264 0.00794 0.03180 -0.01028 0.02746 15 1PZ -0.00859 -0.00149 0.00203 0.00714 -0.00047 16 7 C 1S -0.01945 0.00501 -0.01246 -0.00612 0.00206 17 1PX 0.00507 -0.16359 0.00186 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C 1S -0.00095 -0.00208 0.01071 0.00049 0.00802 30 1PX -0.00027 -0.00217 0.01192 0.00097 0.00927 31 1PY 0.00049 0.00155 -0.00911 -0.00027 -0.00670 32 1PZ 0.00129 0.00126 -0.00548 -0.00018 -0.00428 33 15 H 1S 0.00012 0.00064 -0.00234 -0.00020 -0.00140 34 16 H 1S 0.00641 0.00291 -0.00700 -0.00100 -0.00245 11 12 13 14 15 11 5 H 1S 0.86293 12 6 C 1S -0.02343 1.10525 13 1PX 0.00353 0.03916 1.00685 14 1PY 0.02480 0.01504 0.02134 0.98066 15 1PZ -0.00386 -0.04878 -0.03372 -0.02624 1.02179 16 7 C 1S 0.03978 0.32463 -0.26707 0.27862 0.32948 17 1PX 0.02520 0.25857 0.43349 0.20998 0.65561 18 1PY -0.03293 -0.30630 0.21816 -0.10996 -0.27307 19 1PZ -0.03157 -0.31968 0.65596 -0.26113 0.15756 20 8 H 1S -0.01331 -0.01507 0.00769 0.00176 -0.00787 21 9 H 1S -0.01268 0.56175 0.46424 0.33120 -0.57043 22 10 H 1S 0.00670 0.00440 0.00999 -0.01016 -0.01286 23 11 C 1S 0.00013 -0.00208 0.01071 -0.00050 0.00802 24 1PX -0.00011 -0.00218 0.01193 -0.00098 0.00927 25 1PY 0.00001 -0.00155 0.00910 -0.00028 0.00668 26 1PZ 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15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.02808 27 12 H 1S 0.00000 0.85181 28 13 H 1S 0.00000 0.00000 0.85995 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11007 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03318 32 1PZ 0.00000 1.02808 33 15 H 1S 0.00000 0.00000 0.85995 34 16 H 1S 0.00000 0.00000 0.00000 0.85181 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 1.04372 3 1PY 1.10291 4 1PZ 1.05702 5 2 H 1S 0.84515 6 3 H 1S 0.85258 7 4 C 1S 1.10525 8 1PX 1.00685 9 1PY 0.98072 10 1PZ 1.02174 11 5 H 1S 0.86293 12 6 C 1S 1.10525 13 1PX 1.00685 14 1PY 0.98066 15 1PZ 1.02179 16 7 C 1S 1.12079 17 1PX 1.04373 18 1PY 1.10283 19 1PZ 1.05710 20 8 H 1S 0.85258 21 9 H 1S 0.86293 22 10 H 1S 0.84515 23 11 C 1S 1.11725 24 1PX 1.11008 25 1PY 1.03317 26 1PZ 1.02808 27 12 H 1S 0.85181 28 13 H 1S 0.85995 29 14 C 1S 1.11725 30 1PX 1.11007 31 1PY 1.03318 32 1PZ 1.02808 33 15 H 1S 0.85995 34 16 H 1S 0.85181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324445 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114548 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114545 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845155 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288578 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851814 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859953 0.000000 0.000000 0.000000 14 C 0.000000 4.288582 0.000000 0.000000 15 H 0.000000 0.000000 0.859952 0.000000 16 H 0.000000 0.000000 0.000000 0.851814 Mulliken charges: 1 1 C -0.324445 2 H 0.154849 3 H 0.147424 4 C -0.114548 5 H 0.137067 6 C -0.114545 7 C -0.324445 8 H 0.147424 9 H 0.137067 10 H 0.154845 11 C -0.288578 12 H 0.148186 13 H 0.140047 14 C -0.288582 15 H 0.140048 16 H 0.148186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022172 4 C 0.022519 6 C 0.022522 7 C -0.022176 11 C -0.000345 14 C -0.000348 APT charges: 1 1 C -0.324445 2 H 0.154849 3 H 0.147424 4 C -0.114548 5 H 0.137067 6 C -0.114545 7 C -0.324445 8 H 0.147424 9 H 0.137067 10 H 0.154845 11 C -0.288578 12 H 0.148186 13 H 0.140047 14 C -0.288582 15 H 0.140048 16 H 0.148186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022172 4 C 0.022519 6 C 0.022522 7 C -0.022176 11 C -0.000345 14 C -0.000348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329674331248D+02 E-N=-2.239829573703D+02 KE=-2.079570036326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981817 -0.986467 3 O -0.940470 -0.934246 4 O -0.809426 -0.811147 5 O -0.752260 -0.773717 6 O -0.676065 -0.681788 7 O -0.620686 -0.599656 8 O -0.584404 -0.577317 9 O -0.550377 -0.498393 10 O -0.526687 -0.485386 11 O -0.520761 -0.505439 12 O -0.455668 -0.459176 13 O -0.439381 -0.442312 14 O -0.438292 -0.466742 15 O -0.436704 -0.417868 16 O -0.387496 -0.375512 17 O -0.350912 -0.350706 18 V 0.011037 -0.262945 19 V 0.046791 -0.239685 20 V 0.073962 -0.220878 21 V 0.161494 -0.180548 22 V 0.190059 -0.207062 23 V 0.205627 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156366 26 V 0.215857 -0.145936 27 V 0.216131 -0.181609 28 V 0.230466 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193595 31 V 0.236314 -0.217052 32 V 0.243670 -0.191205 33 V 0.243686 -0.218531 34 V 0.245513 -0.208692 Total kinetic energy from orbitals=-2.079570036326D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 0.018 52.733 -15.583 0.011 24.007 This type of calculation cannot be archived. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:06:42 2018.